[2-[[5-(azepan-1-ylsulfonyl)-2-chloranyl-phenyl]amino]-2-oxidanylidene-ethyl] 3-thiophen-3-ylpropanoate

Systemtic Name: [2-[[5-(azepan-1-ylsulfonyl)-2-chloranyl-phenyl]amino]-2-oxidanylidene-ethyl] 3-thiophen-3-ylpropanoate Openeye Name: [2-[5-(azepan-1-ylsulfonyl)-2-chloro-anilino]-2-oxo-ethyl] 3-(3-thienyl)propanoate CAS Name: 3-(3-thiophenyl)propanoic acid [2-[5-(1-azepanylsulfonyl)-2-chloroanilino]-2-oxoethyl] ester IUPAC Name: [2-[5-(azepan-1-ylsulfonyl)-2-chloroanilino]-2-oxoethyl] 3-thiophen-3-ylpropanoate Traditional Name: 3-(3-thienyl)propionic acid [2-[5-(azepan-1-ylsulfonyl)-2-chloro-anilino]-2-keto-ethyl] ester Formula: C21H25ClN2O5S2 MolecularWeight: 485.0166

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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)CCC3=CSC=C3

Isomeric SMILES

C1CCCN(CC1)S(=O)(=O)C2=CC(=C(C=C2)Cl)NC(=O)COC(=O)CCC3=CSC=C3

InChI

InChI=1S/C21H25ClN2O5S2/c22-18-7-6-17(31(27,28)24-10-3-1-2-4-11-24)13-19(18)23-20(25)14-29-21(26)8-5-16-9-12-30-15-16/h6-7,9,12-13,15H,1-5,8,10-11,14H2,(H,23,25)