3-[(4-chlorophenyl)sulfonylamino]-N-[(4-methylphenyl)methyl]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide

C32H31ClN4O4S — CID 6616803

About 3-[(4-chlorophenyl)sulfonylamino]-N-[(4-methylphenyl)methyl]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide

3-[(4-chlorophenyl)sulfonylamino]-N-[(4-methylphenyl)methyl]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide (PubChem CID 6616803) has the molecular formula C32H31ClN4O4S and a molecular weight of 603.14 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)sulfonylamino]-N-[(4-methylphenyl)methyl]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide.

Molecular Properties

• Compound Name: 3-[(4-chlorophenyl)sulfonylamino]-N-[(4-methylphenyl)methyl]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide
• PubChem CID: 6616803
• Molecular Formula: C32H31ClN4O4S
• Molecular Weight: 603.14 g/mol
• Exact Mass: 602.18
• IUPAC Name: 3-[(4-chlorophenyl)sulfonylamino]-N-[(4-methylphenyl)methyl]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide
• SMILES: Cc1ccc(CNC(=O)c2ccc(N3CC4CC(C3)c3cccc(=O)n3C4)c(NS(=O)(=O)c3ccc(Cl)cc3)c2)cc1
• InChI: InChI=1S/C32H31ClN4O4S/c1-21-5-7-22(8-6-21)17-34-32(39)24-9-14-30(28(16-24)35-42(40,41)27-12-10-26(33)11-13-27)36-18-23-15-25(20-36)29-3-2-4-31(38)37(29)19-23/h2-14,16,23,25,35H,15,17-20H2,1H3,(H,34,39)
• InChIKey: IVUGAOMLQZEZIS-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 100.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.14
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)sulfonylamino]-N-[(4-methylphenyl)methyl]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide?

The IUPAC name of 3-[(4-chlorophenyl)sulfonylamino]-N-[(4-methylphenyl)methyl]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide (CID 6616803) is 3-[(4-chlorophenyl)sulfonylamino]-N-[(4-methylphenyl)methyl]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide.

What is the SMILES notation for 3-[(4-chlorophenyl)sulfonylamino]-N-[(4-methylphenyl)methyl]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide?

The canonical SMILES for 3-[(4-chlorophenyl)sulfonylamino]-N-[(4-methylphenyl)methyl]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide is Cc1ccc(CNC(=O)c2ccc(N3CC4CC(C3)c3cccc(=O)n3C4)c(NS(=O)(=O)c3ccc(Cl)cc3)c2)cc1.

What is the InChIKey of 3-[(4-chlorophenyl)sulfonylamino]-N-[(4-methylphenyl)methyl]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide?

The InChIKey is IVUGAOMLQZEZIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31ClN4O4S/c1-21-5-7-22(8-6-21)17-34-32(39)24-9-14-30(28(16-24)35-42(40,41)27-12-10-26(33)11-13-27)36-18-23-15-25(20-36)29-3-2-4-31(38)37(29)19-23/h2-14,16,23,25,35H,15,17-20H2,1H3,(H,34,39).

What are the key properties of 3-[(4-chlorophenyl)sulfonylamino]-N-[(4-methylphenyl)methyl]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide?

3-[(4-chlorophenyl)sulfonylamino]-N-[(4-methylphenyl)methyl]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide has a molecular weight of 603.14 g/mol, XLogP of 5.16, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-chlorophenyl)sulfonylamino]-N-[(4-methylphenyl)methyl]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide is sourced from PubChem (CID 6616803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).