S-[2-[[4-[4-(butanoylamino)phenyl]sulfonylphenyl]carbamoyl]phenyl] 5-pyridin-1-ium-1-ylpentanethioate

Systemtic Name: S-[2-[[4-[4-(butanoylamino)phenyl]sulfonylphenyl]carbamoyl]phenyl] 5-pyridin-1-ium-1-ylpentanethioate Openeye Name: S-[2-[[4-[4-(butanoylamino)phenyl]sulfonylphenyl]carbamoyl]phenyl] 5-pyridin-1-ium-1-ylpentanethioate CAS Name: 5-(1-pyridin-1-iumyl)pentanethioic acid S-[2-[oxo-[4-[4-(1-oxobutylamino)phenyl]sulfonylanilino]methyl]phenyl] ester IUPAC Name: S-[2-[[4-[4-(butanoylamino)phenyl]sulfonylphenyl]carbamoyl]phenyl] 5-pyridin-1-ium-1-ylpentanethioate Traditional Name: 5-pyridin-1-ium-1-ylpentanethioic acid S-[2-[[4-(4-butyramidophenyl)sulfonylphenyl]carbamoyl]phenyl] ester Formula: C33H34N3O5S2+ MolecularWeight: 616.77016

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Descriptors Computed from Structure

Canonical SMILES:

CCCC(=O)NC1=CC=C(C=C1)S(=O)(=O)C2=CC=C(C=C2)NC(=O)C3=CC=CC=C3SC(=O)CCCC[N+]4=CC=CC=C4

Isomeric SMILES

CCCC(=O)NC1=CC=C(C=C1)S(=O)(=O)C2=CC=C(C=C2)NC(=O)C3=CC=CC=C3SC(=O)CCCC[N+]4=CC=CC=C4

InChI

InChI=1S/C33H33N3O5S2/c1-2-10-31(37)34-25-14-18-27(19-15-25)43(40,41)28-20-16-26(17-21-28)35-33(39)29-11-4-5-12-30(29)42-32(38)13-6-9-24-36-22-7-3-8-23-36/h3-5,7-8,11-12,14-23H,2,6,9-10,13,24H2,1H3,(H-,34,35,37,39)/p+1