(1R,9R)-N-(4-methoxyphenyl)-6-oxo-3-(thiophen-2-ylsulfonylamino)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide

C23H24N4O5S2 — CID 9391296

About (1R,9R)-N-(4-methoxyphenyl)-6-oxo-3-(thiophen-2-ylsulfonylamino)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide

(1R,9R)-N-(4-methoxyphenyl)-6-oxo-3-(thiophen-2-ylsulfonylamino)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide (PubChem CID 9391296) has the molecular formula C23H24N4O5S2 and a molecular weight of 500.60 g/mol. Its IUPAC name is (1R,9R)-N-(4-methoxyphenyl)-6-oxo-3-(thiophen-2-ylsulfonylamino)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide.

Molecular Properties

• Compound Name: (1R,9R)-N-(4-methoxyphenyl)-6-oxo-3-(thiophen-2-ylsulfonylamino)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
• PubChem CID: 9391296
• Molecular Formula: C23H24N4O5S2
• Molecular Weight: 500.60 g/mol
• Exact Mass: 500.12
• IUPAC Name: (1R,9R)-N-(4-methoxyphenyl)-6-oxo-3-(thiophen-2-ylsulfonylamino)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
• SMILES: COc1ccc(NC(=O)N2C[C@@H]3C[C@H](C2)c2c(NS(=O)(=O)c4cccs4)ccc(=O)n2C3)cc1
• InChI: InChI=1S/C23H24N4O5S2/c1-32-18-6-4-17(5-7-18)24-23(29)26-12-15-11-16(14-26)22-19(8-9-20(28)27(22)13-15)25-34(30,31)21-3-2-10-33-21/h2-10,15-16,25H,11-14H2,1H3,(H,24,29)/t15-,16+/m0/s1
• InChIKey: BZIDUXZLAFHWPM-JKSUJKDBSA-N
• XLogP: 3.37
• TPSA: 109.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.60
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1R,9R)-N-(4-methoxyphenyl)-6-oxo-3-(thiophen-2-ylsulfonylamino)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide?

The IUPAC name of (1R,9R)-N-(4-methoxyphenyl)-6-oxo-3-(thiophen-2-ylsulfonylamino)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide (CID 9391296) is (1R,9R)-N-(4-methoxyphenyl)-6-oxo-3-(thiophen-2-ylsulfonylamino)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide.

What is the SMILES notation for (1R,9R)-N-(4-methoxyphenyl)-6-oxo-3-(thiophen-2-ylsulfonylamino)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide?

The canonical SMILES for (1R,9R)-N-(4-methoxyphenyl)-6-oxo-3-(thiophen-2-ylsulfonylamino)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide is COc1ccc(NC(=O)N2C[C@@H]3C[C@H](C2)c2c(NS(=O)(=O)c4cccs4)ccc(=O)n2C3)cc1.

What is the InChIKey of (1R,9R)-N-(4-methoxyphenyl)-6-oxo-3-(thiophen-2-ylsulfonylamino)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide?

The InChIKey is BZIDUXZLAFHWPM-JKSUJKDBSA-N. The full InChI is InChI=1S/C23H24N4O5S2/c1-32-18-6-4-17(5-7-18)24-23(29)26-12-15-11-16(14-26)22-19(8-9-20(28)27(22)13-15)25-34(30,31)21-3-2-10-33-21/h2-10,15-16,25H,11-14H2,1H3,(H,24,29)/t15-,16+/m0/s1.

What are the key properties of (1R,9R)-N-(4-methoxyphenyl)-6-oxo-3-(thiophen-2-ylsulfonylamino)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide?

(1R,9R)-N-(4-methoxyphenyl)-6-oxo-3-(thiophen-2-ylsulfonylamino)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide has a molecular weight of 500.60 g/mol, XLogP of 3.37, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9R)-N-(4-methoxyphenyl)-6-oxo-3-(thiophen-2-ylsulfonylamino)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide is sourced from PubChem (CID 9391296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).