N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonyl-4-(1-pentylpyrazol-4-yl)benzamide

Systemtic Name: N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonyl-4-(1-pentylpyrazol-4-yl)benzamide Openeye Name: N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonyl-4-(1-pentylpyrazol-4-yl)benzamide CAS Name: N-[3-nitro-4-[2-(phenylthio)ethylamino]phenyl]sulfonyl-4-(1-pentyl-4-pyrazolyl)benzamide IUPAC Name: N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonyl-4-(1-pentylpyrazol-4-yl)benzamide Traditional Name: 4-(1-amylpyrazol-4-yl)-N-[3-nitro-4-[2-(phenylthio)ethylamino]phenyl]sulfonyl-benzamide Formula: C29H31N5O5S2 MolecularWeight: 593.71694

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C29H31N5O5S2/c1-2-3-7-17-33-21-24(20-31-33)22-10-12-23(13-11-22)29(35)32-41(38,39)26-14-15-27(28(19-26)34(36)37)30-16-18-40-25-8-5-4-6-9-25/h4-6,8-15,19-21,30H,2-3,7,16-18H2,1H3,(H,32,35)