Methyl 2-(4-methylphenylsulfonamido)acetate

HCID 562880

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Basic information

CAS: 2645-02-5
Standard SMILES: COC(=O)CNS(=O)(=O)c1ccc(C)cc1
InChIKey: GYQBPYXMRNEAKZ-UHFFFAOYSA-N
Molecular formula: C10H13NO4S
Average molar mass: 243.28 g/mol
Monoisotopic mass: 243.0565289

Names & identifiers

Preferred name: Methyl 2-(4-methylphenylsulfonamido)acetate
IUPAC: methyl 2-[(4-methylphenyl)sulfonylamino]acetate
English name: Methyl 2-(4-methylphenylsulfonamido)acetate
Molecular formula: C10H13NO4S
Molecular weight: 243.28

Names & synonyms

2645-02-5Methyl 2-(4-methylphenylsulfonamido)acetateDTXSID50340246RefChem:353865DTXCID70291327Tos-Gly-OmeMethyl tosylglycinateGlycine, N-[(4-methylphenyl)sulfonyl]-, methyl estermethyl N-[(4-methylphenyl)sulfonyl]glycinatemethyl 2-[(4-methylphenyl)sulfonylamino]acetateMFCD00558890methyl 2-(4-methylbenzenesulfonamido)acetate

Show more names

T0514-7020AlkalamideTsNHCH2COOCH3methyltosylglycinateRoxadustat Impurity 26isopropyl 2-acetyl-4-phenoxybenzoateN-(Toluene-4-sulfonyl)glycine methyl esterN-(Toluene-4-sulphonyl)glycine methyl ester

N-(p-Toluenesulfonyl)glycine Methyl Ester(TOLUENE-4-SULFONYLAMINO)-ACETIC ACID METHYL ESTERMethyl2-(4-methylphenylsulfonamido)acetateCHEMBL1569191methyl 2-[(4-methylbenzene)sulfonamido]acetateTs-Gly-OMemethyl 2-(4-methylbenzenN-tosylglycine methyl ester

Database identifiers

CAS: 2645-02-5
PubChem CID: 562880
DTXSID: DTXSID50340246
ChEMBL: CHEMBL1569191
Nikkaji: J432.336J

Properties

Computed structural properties

XLogP: 1.2
Topological polar surface area: 80.9 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 5
Heavy atoms: 16
Formal charge: 0
Complexity: 325

Physicochemical properties

Melting point: 89 · 89-91°C
Boiling point: 372.5 · 372.5±52.0 °C(Predicted)
Density: 1.261 · 1.261
storage temp.: Sealed in dry,Room Temperature
solubility: Chloroform (Slightly), Methanol (Slightly)
form: Solid
pka: 9.09 · 9.09±0.50(Predicted)
color: White to Off-White
InChI: InChI=1S/C10H13NO4S/c1-8-3-5-9(6-4-8)16(13,14)11-7-10(12)15-2/h3-6,11H,7H2,1-2H3
InChIKey: GYQBPYXMRNEAKZ-UHFFFAOYSA-N
SMILES: C(OC)(=O)CNS(C1=CC=C(C)C=C1)(=O)=O
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
HS Code: 2935909099 · 2935909099