N-[4-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]cyclopentanecarboxamide

C23H27N3O4S — CID 98142167

About N-[4-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]cyclopentanecarboxamide

N-[4-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]cyclopentanecarboxamide (PubChem CID 98142167) has the molecular formula C23H27N3O4S and a molecular weight of 441.55 g/mol. Its IUPAC name is N-[4-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]cyclopentanecarboxamide.

Molecular Properties

• Compound Name: N-[4-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]cyclopentanecarboxamide
• PubChem CID: 98142167
• Molecular Formula: C23H27N3O4S
• Molecular Weight: 441.55 g/mol
• Exact Mass: 441.17
• IUPAC Name: N-[4-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]cyclopentanecarboxamide
• SMILES: O=C(Nc1ccc(S(=O)(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc1)C1CCCC1
• InChI: InChI=1S/C23H27N3O4S/c27-22-7-3-6-21-18-12-16(14-26(21)22)13-25(15-18)31(29,30)20-10-8-19(9-11-20)24-23(28)17-4-1-2-5-17/h3,6-11,16-18H,1-2,4-5,12-15H2,(H,24,28)/t16-,18-/m1/s1
• InChIKey: ALWBCCCFWXWZJW-SJLPKXTDSA-N
• XLogP: 2.79
• TPSA: 88.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.55
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[4-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]cyclopentanecarboxamide (CID 98142167) is N-[4-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]cyclopentanecarboxamide.

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

The canonical SMILES for N-[4-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]cyclopentanecarboxamide is O=C(Nc1ccc(S(=O)(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc1)C1CCCC1.

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

The InChIKey is ALWBCCCFWXWZJW-SJLPKXTDSA-N. The full InChI is InChI=1S/C23H27N3O4S/c27-22-7-3-6-21-18-12-16(14-26(21)22)13-25(15-18)31(29,30)20-10-8-19(9-11-20)24-23(28)17-4-1-2-5-17/h3,6-11,16-18H,1-2,4-5,12-15H2,(H,24,28)/t16-,18-/m1/s1.

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

N-[4-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]cyclopentanecarboxamide has a molecular weight of 441.55 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]cyclopentanecarboxamide is sourced from PubChem (CID 98142167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).