3-[(4-chlorophenyl)sulfonylamino]-N-[2-(cyclohexen-1-yl)ethyl]-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide

C32H35ClN4O4S — CID 98363105

About 3-[(4-chlorophenyl)sulfonylamino]-N-[2-(cyclohexen-1-yl)ethyl]-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide

3-[(4-chlorophenyl)sulfonylamino]-N-[2-(cyclohexen-1-yl)ethyl]-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide (PubChem CID 98363105) has the molecular formula C32H35ClN4O4S and a molecular weight of 607.18 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)sulfonylamino]-N-[2-(cyclohexen-1-yl)ethyl]-4-[(1S,9R)-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-[2-(cyclohexen-1-yl)ethyl]-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide
• PubChem CID: 98363105
• Molecular Formula: C32H35ClN4O4S
• Molecular Weight: 607.18 g/mol
• Exact Mass: 606.21
• IUPAC Name: 3-[(4-chlorophenyl)sulfonylamino]-N-[2-(cyclohexen-1-yl)ethyl]-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide
• SMILES: O=C(NCCC1=CCCCC1)c1ccc(N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c(NS(=O)(=O)c2ccc(Cl)cc2)c1
• InChI: InChI=1S/C32H35ClN4O4S/c33-26-10-12-27(13-11-26)42(40,41)35-28-18-24(32(39)34-16-15-22-5-2-1-3-6-22)9-14-30(28)36-19-23-17-25(21-36)29-7-4-8-31(38)37(29)20-23/h4-5,7-14,18,23,25,35H,1-3,6,15-17,19-21H2,(H,34,39)/t23-,25+/m1/s1
• InChIKey: OOTWDVYYVWPCIK-NOZRDPDXSA-N
• XLogP: 5.55
• TPSA: 100.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.18
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)sulfonylamino]-N-[2-(cyclohexen-1-yl)ethyl]-4-[(1S,9R)-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-[2-(cyclohexen-1-yl)ethyl]-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide (CID 98363105) is 3-[(4-chlorophenyl)sulfonylamino]-N-[2-(cyclohexen-1-yl)ethyl]-4-[(1S,9R)-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-[2-(cyclohexen-1-yl)ethyl]-4-[(1S,9R)-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-[2-(cyclohexen-1-yl)ethyl]-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide is O=C(NCCC1=CCCCC1)c1ccc(N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c(NS(=O)(=O)c2ccc(Cl)cc2)c1.

What is the InChIKey of 3-[(4-chlorophenyl)sulfonylamino]-N-[2-(cyclohexen-1-yl)ethyl]-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide?

The InChIKey is OOTWDVYYVWPCIK-NOZRDPDXSA-N. The full InChI is InChI=1S/C32H35ClN4O4S/c33-26-10-12-27(13-11-26)42(40,41)35-28-18-24(32(39)34-16-15-22-5-2-1-3-6-22)9-14-30(28)36-19-23-17-25(21-36)29-7-4-8-31(38)37(29)20-23/h4-5,7-14,18,23,25,35H,1-3,6,15-17,19-21H2,(H,34,39)/t23-,25+/m1/s1.

What are the key properties of 3-[(4-chlorophenyl)sulfonylamino]-N-[2-(cyclohexen-1-yl)ethyl]-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide?

3-[(4-chlorophenyl)sulfonylamino]-N-[2-(cyclohexen-1-yl)ethyl]-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide has a molecular weight of 607.18 g/mol, XLogP of 5.55, 8 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-[2-(cyclohexen-1-yl)ethyl]-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide is sourced from PubChem (CID 98363105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).