N-Ethyl-n-heptyl-4-(4-(methylsulfonamido)phenyl)-4-oxobutanamide

HCID 14891420CAS 100632-58-4

Substructure search Find similar structures

Basic information

Standard SMILES: CCCCCCCN(CC)C(=O)CCC(=O)c1ccc(NS(C)(=O)=O)cc1
InChIKey: IJUIQGJHHJVHKP-UHFFFAOYSA-N
Molecular formula: C20H32N2O4S
Average molar mass: 396.5 g/mol
Monoisotopic mass: 396.2082785

Names & identifiers

Preferred name: N-Ethyl-n-heptyl-4-(4-(methylsulfonamido)phenyl)-4-oxobutanamide
IUPAC: N-ethyl-N-heptyl-4-[4-(methanesulfonamido)phenyl]-4-oxobutanamide
English name: N-Ethyl-N-heptyl-4-[(4-Mesylamino)phenyl]-4-oxobutanamide
Molecular formula: C20H32N2O4S
Molecular weight: 396.55

Names & synonyms

100632-58-4N-Ethyl-N-heptyl-4-(4-(methylsulfonamido)phenyl)-4-oxobutanamideL3J9NB91E2UNII-L3J9NB91E2Ibutilide fumarate impurity A [USP]Benzenebutanamide, N-ethyl-n-heptyl-4-((methylsulfonyl)amino)-gamma-oxo-Benzenebutanamide, N-ethyl-N-heptyl-4-[(methylsulfonyl)amino]-gamma-oxo-IBUTILIDE FUMARATE IMPURITY A [USP IMPURITY]Ibutilide fumarate impurity A (USP)BENZENEBUTANAMIDE, N-ETHYL-N-HEPTYL-4-((METHYLSULFONYL)AMINO)-.GAMMA.-OXO-IBUTILIDE FUMARATE IMPURITY A (USP IMPURITY)RefChem:202139

Show more names

N-Ethyl-N-heptyl-& gamma-oxo-4-[(methylsulfonyl)butilide Related CoMpound AIbutilide Related CoMpound AIbutilide USP Related Compound AIbutilide Impurity 1 (Ibutilide USP Related Compound A)N-ETHYL-N-HEPTYL-4-[(4-MESYLAMINO)PHENYL]-4-OXOBUTANAMIDEN-ETHYL-N-HEPTYL-4-(METHYLSULFONYL)AMINO--OXO-BENZENEBUTANAMIDE

1,4-Diketo IbutilideN-ethyl-N-heptyl-4-[4-(methanesulfonamido)phenyl]-4-oxobutanamideMFCD09839032N-ETHYL-N-HEPTYL-4-(4-METHANESULFONAMIDOPHENYL)-4-OXOBUTANAMIDEN-Ethyl-N-heptyl-4-(4-(methylsulfonamido)-phenyl)-4-oxobutanamideIJUIQGJHHJVHKP-UHFFFAOYSA-NIbutilide USP RC ASCHEMBL9625141

Database identifiers

CAS: 100632-58-4
PubChem CID: 14891420
DTXSID: DTXSID00565028
UNII: L3J9NB91E2
Nikkaji: J362.111A

Properties

Computed structural properties

XLogP: 3.2
Topological polar surface area: 91.9 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 13
Heavy atoms: 27
Formal charge: 0
Complexity: 549

Physicochemical properties

Melting point: 102 · 102-103 °C(Solv: ethyl acetate (141-78-6); hexane (110-54-3))
Boiling point: 566.1 · 566.1±60.0 °C(Predicted)
Density: 1.141 · 1.141±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: 7.19 · 7.19±0.10(Predicted)
Major Application: pharmaceutical (small molecule)pharmaceutical
InChI: 1S/C20H32N2O4S/c1-4-6-7-8-9-16-22(5-2)20(24)15-14-19(23)17-10-12-18(13-11-17)21-27(3,25)26/h10-13,21H,4-9,14-16H2,1-3H3
InChIKey: IJUIQGJHHJVHKP-UHFFFAOYSA-N
SMILES: [S](=O)(=O)(Nc1ccc(cc1)C(=O)CCC(=O)N(CCCCCCC)CC)C
FDA UNII: 3 J9NB91E2 · L3J9NB91E2
UNSPSC Code: 41116107 · 41116107
NACRES: 24 · NA.24
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
WGK Germany: 3 · WGK 3
HS Code: 2935909550 · 2935909550
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

Safety data

wgk: WGK 3
hs_code: 2935909550
Signal word: Warning
Symbol(GHS): GHS07
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319
Precautionary statements: P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313