3-phenylpropyl 4-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioylamino]-4-oxidanylidene-butanoate

Systemtic Name: 3-phenylpropyl 4-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioylamino]-4-oxidanylidene-butanoate Openeye Name: 3-phenylpropyl 4-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioylamino]-4-oxo-butanoate CAS Name: 4-[[[4-(1-azepanylsulfonyl)anilino]-sulfanylidenemethyl]amino]-4-oxobutanoic acid 3-phenylpropyl ester IUPAC Name: 3-phenylpropyl 4-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioylamino]-4-oxobutanoate Traditional Name: 4-[[4-(azepan-1-ylsulfonyl)phenyl]thiocarbamoylamino]-4-keto-butyric acid 3-phenylpropyl ester Formula: C26H33N3O5S2 MolecularWeight: 531.68732

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)S(=O)(=O)C2=CC=C(C=C2)NC(=S)NC(=O)CCC(=O)OCCCC3=CC=CC=C3

Isomeric SMILES

C1CCCN(CC1)S(=O)(=O)C2=CC=C(C=C2)NC(=S)NC(=O)CCC(=O)OCCCC3=CC=CC=C3

InChI

InChI=1S/C26H33N3O5S2/c30-24(16-17-25(31)34-20-8-11-21-9-4-3-5-10-21)28-26(35)27-22-12-14-23(15-13-22)36(32,33)29-18-6-1-2-7-19-29/h3-5,9-10,12-15H,1-2,6-8,11,16-20H2,(H2,27,28,30,35)