3-[(1R,9S)-5-[(4-chlorophenyl)sulfonylamino]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]benzoic acid

C25H22ClN3O6S — CID 7113917

About 3-[(1R,9S)-5-[(4-chlorophenyl)sulfonylamino]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]benzoic acid

3-[(1R,9S)-5-[(4-chlorophenyl)sulfonylamino]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]benzoic acid (PubChem CID 7113917) has the molecular formula C25H22ClN3O6S and a molecular weight of 527.99 g/mol. Its IUPAC name is 3-[(1R,9S)-5-[(4-chlorophenyl)sulfonylamino]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[(1R,9S)-5-[(4-chlorophenyl)sulfonylamino]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]benzoic acid
• PubChem CID: 7113917
• Molecular Formula: C25H22ClN3O6S
• Molecular Weight: 527.99 g/mol
• Exact Mass: 527.09
• IUPAC Name: 3-[(1R,9S)-5-[(4-chlorophenyl)sulfonylamino]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]benzoic acid
• SMILES: O=C(O)c1cccc(C(=O)N2C[C@@H]3C[C@H](C2)c2ccc(NS(=O)(=O)c4ccc(Cl)cc4)c(=O)n2C3)c1
• InChI: InChI=1S/C25H22ClN3O6S/c26-19-4-6-20(7-5-19)36(34,35)27-21-8-9-22-18-10-15(13-29(22)24(21)31)12-28(14-18)23(30)16-2-1-3-17(11-16)25(32)33/h1-9,11,15,18,27H,10,12-14H2,(H,32,33)/t15-,18+/m0/s1
• InChIKey: LYWMADVQTLQFGB-MAUKXSAKSA-N
• XLogP: 3.26
• TPSA: 125.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.99
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,9S)-5-[(4-chlorophenyl)sulfonylamino]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]benzoic acid?

The IUPAC name of 3-[(1R,9S)-5-[(4-chlorophenyl)sulfonylamino]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]benzoic acid (CID 7113917) is 3-[(1R,9S)-5-[(4-chlorophenyl)sulfonylamino]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]benzoic acid.

What is the SMILES notation for 3-[(1R,9S)-5-[(4-chlorophenyl)sulfonylamino]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]benzoic acid?

The canonical SMILES for 3-[(1R,9S)-5-[(4-chlorophenyl)sulfonylamino]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]benzoic acid is O=C(O)c1cccc(C(=O)N2C[C@@H]3C[C@H](C2)c2ccc(NS(=O)(=O)c4ccc(Cl)cc4)c(=O)n2C3)c1.

What is the InChIKey of 3-[(1R,9S)-5-[(4-chlorophenyl)sulfonylamino]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]benzoic acid?

The InChIKey is LYWMADVQTLQFGB-MAUKXSAKSA-N. The full InChI is InChI=1S/C25H22ClN3O6S/c26-19-4-6-20(7-5-19)36(34,35)27-21-8-9-22-18-10-15(13-29(22)24(21)31)12-28(14-18)23(30)16-2-1-3-17(11-16)25(32)33/h1-9,11,15,18,27H,10,12-14H2,(H,32,33)/t15-,18+/m0/s1.

What are the key properties of 3-[(1R,9S)-5-[(4-chlorophenyl)sulfonylamino]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]benzoic acid?

3-[(1R,9S)-5-[(4-chlorophenyl)sulfonylamino]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]benzoic acid has a molecular weight of 527.99 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R,9S)-5-[(4-chlorophenyl)sulfonylamino]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]benzoic acid is sourced from PubChem (CID 7113917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).