4-(3,5-dimethyl-1-pentyl-pyrazol-4-yl)-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonyl-benzamide

Systemtic Name: 4-(3,5-dimethyl-1-pentyl-pyrazol-4-yl)-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonyl-benzamide Openeye Name: 4-(3,5-dimethyl-1-pentyl-pyrazol-4-yl)-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonyl-benzamide CAS Name: 4-(3,5-dimethyl-1-pentyl-4-pyrazolyl)-N-[3-nitro-4-[2-(phenylthio)ethylamino]phenyl]sulfonylbenzamide IUPAC Name: 4-(3,5-dimethyl-1-pentylpyrazol-4-yl)-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide Traditional Name: 4-(1-amyl-3,5-dimethyl-pyrazol-4-yl)-N-[3-nitro-4-[2-(phenylthio)ethylamino]phenyl]sulfonyl-benzamide Formula: C31H35N5O5S2 MolecularWeight: 621.7701

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCN1C(=C(C(=N1)C)C2=CC=C(C=C2)C(=O)NS(=O)(=O)C3=CC(=C(C=C3)NCCSC4=CC=CC=C4)[N+](=O)[O-])C

Isomeric SMILES

CCCCCN1C(=C(C(=N1)C)C2=CC=C(C=C2)C(=O)NS(=O)(=O)C3=CC(=C(C=C3)NCCSC4=CC=CC=C4)[N+](=O)[O-])C

InChI

InChI=1S/C31H35N5O5S2/c1-4-5-9-19-35-23(3)30(22(2)33-35)24-12-14-25(15-13-24)31(37)34-43(40,41)27-16-17-28(29(21-27)36(38)39)32-18-20-42-26-10-7-6-8-11-26/h6-8,10-17,21,32H,4-5,9,18-20H2,1-3H3,(H,34,37)