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

C32H31ClN4O4S — CID 166633141

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

3-[(3-chlorophenyl)sulfonylamino]-4-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-N-(2-phenylethyl)benzamide (PubChem CID 166633141) has the molecular formula C32H31ClN4O4S and a molecular weight of 603.14 g/mol. Its IUPAC name is 3-[(3-chlorophenyl)sulfonylamino]-4-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-N-(2-phenylethyl)benzamide.

Molecular Properties

• Compound Name: 3-[(3-chlorophenyl)sulfonylamino]-4-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-N-(2-phenylethyl)benzamide
• PubChem CID: 166633141
• Molecular Formula: C32H31ClN4O4S
• Molecular Weight: 603.14 g/mol
• Exact Mass: 602.18
• IUPAC Name: 3-[(3-chlorophenyl)sulfonylamino]-4-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-N-(2-phenylethyl)benzamide
• SMILES: O=C(NCCc1ccccc1)c1ccc(N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)c(NS(=O)(=O)c2cccc(Cl)c2)c1
• InChI: InChI=1S/C32H31ClN4O4S/c33-26-8-4-9-27(18-26)42(40,41)35-28-17-24(32(39)34-15-14-22-6-2-1-3-7-22)12-13-30(28)36-19-23-16-25(21-36)29-10-5-11-31(38)37(29)20-23/h1-13,17-18,23,25,35H,14-16,19-21H2,(H,34,39)/t23-,25+/m0/s1
• InChIKey: IBUZEKDFVKRIMO-UKILVPOCSA-N
• XLogP: 4.90
• TPSA: 100.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.14
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[(3-chlorophenyl)sulfonylamino]-4-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-N-(2-phenylethyl)benzamide (CID 166633141) is 3-[(3-chlorophenyl)sulfonylamino]-4-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-N-(2-phenylethyl)benzamide.

What is the SMILES notation for 3-[(3-chlorophenyl)sulfonylamino]-4-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-N-(2-phenylethyl)benzamide?

The canonical SMILES for 3-[(3-chlorophenyl)sulfonylamino]-4-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-N-(2-phenylethyl)benzamide is O=C(NCCc1ccccc1)c1ccc(N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)c(NS(=O)(=O)c2cccc(Cl)c2)c1.

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

The InChIKey is IBUZEKDFVKRIMO-UKILVPOCSA-N. The full InChI is InChI=1S/C32H31ClN4O4S/c33-26-8-4-9-27(18-26)42(40,41)35-28-17-24(32(39)34-15-14-22-6-2-1-3-7-22)12-13-30(28)36-19-23-16-25(21-36)29-10-5-11-31(38)37(29)20-23/h1-13,17-18,23,25,35H,14-16,19-21H2,(H,34,39)/t23-,25+/m0/s1.

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

3-[(3-chlorophenyl)sulfonylamino]-4-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-N-(2-phenylethyl)benzamide has a molecular weight of 603.14 g/mol, XLogP of 4.90, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3-chlorophenyl)sulfonylamino]-4-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-N-(2-phenylethyl)benzamide is sourced from PubChem (CID 166633141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).