N-(4-chlorobenzyl)-1-({5-[(E)-2-(dimethylamino)vinyl]-3-methylisoxazol-4-yl}sulfonyl)piperidine-3-carboxamide

HCID 5771296

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Basic information

CAS: 1164538-90-2
Standard SMILES: Cc1noc(/C=C/N(C)C)c1S(=O)(=O)N1CCCC(C(=O)NCc2ccc(Cl)cc2)C1
InChIKey: WXGVUXIMTOUZLU-ZRDIBKRKSA-N
Molecular formula: C21H27ClN4O4S
Average molar mass: 467 g/mol
Monoisotopic mass: 466.1441542

Names & identifiers

Preferred name: N-(4-chlorobenzyl)-1-({5-[(E)-2-(dimethylamino)vinyl]-3-methylisoxazol-4-yl}sulfonyl)piperidine-3-carboxamide
IUPAC: N-[(4-chlorophenyl)methyl]-1-[[5-[(E)-2-(dimethylamino)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide

Names & synonyms

SMR000028692MLS000093063CHEMBL1424619DTXSID101105147HMS2434F15AKOS001818805AKOS0220353871164538-90-2N-(4-chlorobenzyl)-1-({5-[(E)-2-(dimethylamino)vinyl]-3-methylisoxazol-4-yl}sulfonyl)piperidine-3-carboxamideN-[(4-CHLOROPHENYL)METHYL]-1-({5-[(1E)-2-(DIMETHYLAMINO)ETHENYL]-3-METHYL-1,2-OXAZOL-4-YL}SULFONYL)PIPERIDINE-3-CARBOXAMIDEN-[(4-Chlorophenyl)methyl]-1-[[5-[(1E)-2-(dimethylamino)ethenyl]-3-methyl-4-isoxazolyl]sulfonyl]-3-piperidinecarboxamide

Database identifiers

CAS: 1164538-90-2
PubChem CID: 5771296
DTXSID: DTXSID101105147
ChEMBL: CHEMBL1424619

Properties

Computed structural properties

XLogP: 2.4
Topological polar surface area: 104 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 7
Rotatable bonds: 7
Heavy atoms: 31
Formal charge: 0
Complexity: 734

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