[2-[[5-(azepan-1-ylsulfonyl)-2-chloranyl-phenyl]amino]-2-oxidanylidene-ethyl] 4-oxidanylbenzoate

Systemtic Name: [2-[[5-(azepan-1-ylsulfonyl)-2-chloranyl-phenyl]amino]-2-oxidanylidene-ethyl] 4-oxidanylbenzoate Openeye Name: [2-[5-(azepan-1-ylsulfonyl)-2-chloro-anilino]-2-oxo-ethyl] 4-hydroxybenzoate CAS Name: 4-hydroxybenzoic acid [2-[5-(1-azepanylsulfonyl)-2-chloroanilino]-2-oxoethyl] ester IUPAC Name: [2-[5-(azepan-1-ylsulfonyl)-2-chloroanilino]-2-oxoethyl] 4-hydroxybenzoate Traditional Name: 4-hydroxybenzoic acid [2-[5-(azepan-1-ylsulfonyl)-2-chloro-anilino]-2-keto-ethyl] ester Formula: C21H23ClN2O6S MolecularWeight: 466.93512

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)S(=O)(=O)C2=CC(=C(C=C2)Cl)NC(=O)COC(=O)C3=CC=C(C=C3)O

Isomeric SMILES

C1CCCN(CC1)S(=O)(=O)C2=CC(=C(C=C2)Cl)NC(=O)COC(=O)C3=CC=C(C=C3)O

InChI

InChI=1S/C21H23ClN2O6S/c22-18-10-9-17(31(28,29)24-11-3-1-2-4-12-24)13-19(18)23-20(26)14-30-21(27)15-5-7-16(25)8-6-15/h5-10,13,25H,1-4,11-12,14H2,(H,23,26)