N-[(1R,9R)-11-(4-chlorophenyl)sulfonyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-4-methoxybenzamide

C25H24ClN3O5S — CID 11884447

About N-[(1R,9R)-11-(4-chlorophenyl)sulfonyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-4-methoxybenzamide

N-[(1R,9R)-11-(4-chlorophenyl)sulfonyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-4-methoxybenzamide (PubChem CID 11884447) has the molecular formula C25H24ClN3O5S and a molecular weight of 514.00 g/mol. Its IUPAC name is N-[(1R,9R)-11-(4-chlorophenyl)sulfonyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-4-methoxybenzamide.

Molecular Properties

• Compound Name: N-[(1R,9R)-11-(4-chlorophenyl)sulfonyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-4-methoxybenzamide
• PubChem CID: 11884447
• Molecular Formula: C25H24ClN3O5S
• Molecular Weight: 514.00 g/mol
• Exact Mass: 513.11
• IUPAC Name: N-[(1R,9R)-11-(4-chlorophenyl)sulfonyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-4-methoxybenzamide
• SMILES: COc1ccc(C(=O)Nc2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(S(=O)(=O)c3ccc(Cl)cc3)C2)cc1
• InChI: InChI=1S/C25H24ClN3O5S/c1-34-20-6-2-17(3-7-20)24(30)27-22-10-11-23-18-12-16(14-29(23)25(22)31)13-28(15-18)35(32,33)21-8-4-19(26)5-9-21/h2-11,16,18H,12-15H2,1H3,(H,27,30)/t16-,18+/m0/s1
• InChIKey: FGKCUXNGIVUCLQ-FUHWJXTLSA-N
• XLogP: 3.57
• TPSA: 97.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.00
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(1R,9R)-11-(4-chlorophenyl)sulfonyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-4-methoxybenzamide?

The IUPAC name of N-[(1R,9R)-11-(4-chlorophenyl)sulfonyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-4-methoxybenzamide (CID 11884447) is N-[(1R,9R)-11-(4-chlorophenyl)sulfonyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-4-methoxybenzamide.

What is the SMILES notation for N-[(1R,9R)-11-(4-chlorophenyl)sulfonyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-4-methoxybenzamide?

The canonical SMILES for N-[(1R,9R)-11-(4-chlorophenyl)sulfonyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-4-methoxybenzamide is COc1ccc(C(=O)Nc2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(S(=O)(=O)c3ccc(Cl)cc3)C2)cc1.

What is the InChIKey of N-[(1R,9R)-11-(4-chlorophenyl)sulfonyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-4-methoxybenzamide?

The InChIKey is FGKCUXNGIVUCLQ-FUHWJXTLSA-N. The full InChI is InChI=1S/C25H24ClN3O5S/c1-34-20-6-2-17(3-7-20)24(30)27-22-10-11-23-18-12-16(14-29(23)25(22)31)13-28(15-18)35(32,33)21-8-4-19(26)5-9-21/h2-11,16,18H,12-15H2,1H3,(H,27,30)/t16-,18+/m0/s1.

What are the key properties of N-[(1R,9R)-11-(4-chlorophenyl)sulfonyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-4-methoxybenzamide?

N-[(1R,9R)-11-(4-chlorophenyl)sulfonyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-4-methoxybenzamide has a molecular weight of 514.00 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,9R)-11-(4-chlorophenyl)sulfonyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-4-methoxybenzamide is sourced from PubChem (CID 11884447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).