4-[2-[3-nitro-4-(2-propan-2-ylphenyl)sulfanyl-phenyl]prop-2-enoyl]-N-(pyridin-3-ylmethyl)piperazine-2-carboxamide

Systemtic Name: 4-[2-[3-nitro-4-(2-propan-2-ylphenyl)sulfanyl-phenyl]prop-2-enoyl]-N-(pyridin-3-ylmethyl)piperazine-2-carboxamide Openeye Name: 4-[2-[4-(2-isopropylphenyl)sulfanyl-3-nitro-phenyl]prop-2-enoyl]-N-(3-pyridylmethyl)piperazine-2-carboxamide CAS Name: 4-[2-[3-nitro-4-[(2-propan-2-ylphenyl)thio]phenyl]-1-oxoprop-2-enyl]-N-(3-pyridinylmethyl)-2-piperazinecarboxamide IUPAC Name: 4-[2-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]-N-(pyridin-3-ylmethyl)piperazine-2-carboxamide Traditional Name: 4-[2-[3-nitro-4-(o-cumenylthio)phenyl]acryloyl]-N-(3-pyridylmethyl)piperazine-2-carboxamide Formula: C29H31N5O4S MolecularWeight: 545.65254

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C1=CC=CC=C1SC2=C(C=C(C=C2)C(=C)C(=O)N3CCNC(C3)C(=O)NCC4=CN=CC=C4)[N+](=O)[O-]

Isomeric SMILES

CC(C)C1=CC=CC=C1SC2=C(C=C(C=C2)C(=C)C(=O)N3CCNC(C3)C(=O)NCC4=CN=CC=C4)[N+](=O)[O-]

InChI

InChI=1S/C29H31N5O4S/c1-19(2)23-8-4-5-9-26(23)39-27-11-10-22(15-25(27)34(37)38)20(3)29(36)33-14-13-31-24(18-33)28(35)32-17-21-7-6-12-30-16-21/h4-12,15-16,19,24,31H,3,13-14,17-18H2,1-2H3,(H,32,35)