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

C25H31N3O4S — CID 98142173

About 3-cyclopentyl-N-[4-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]propanamide

3-cyclopentyl-N-[4-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]propanamide (PubChem CID 98142173) has the molecular formula C25H31N3O4S and a molecular weight of 469.61 g/mol. Its IUPAC name is 3-cyclopentyl-N-[4-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]propanamide.

Molecular Properties

• Compound Name: 3-cyclopentyl-N-[4-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]propanamide
• PubChem CID: 98142173
• Molecular Formula: C25H31N3O4S
• Molecular Weight: 469.61 g/mol
• Exact Mass: 469.20
• IUPAC Name: 3-cyclopentyl-N-[4-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]propanamide
• SMILES: O=C(CCC1CCCC1)Nc1ccc(S(=O)(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc1
• InChI: InChI=1S/C25H31N3O4S/c29-24(13-8-18-4-1-2-5-18)26-21-9-11-22(12-10-21)33(31,32)27-15-19-14-20(17-27)23-6-3-7-25(30)28(23)16-19/h3,6-7,9-12,18-20H,1-2,4-5,8,13-17H2,(H,26,29)/t19-,20-/m1/s1
• InChIKey: LSNVFMTVZOFHRR-WOJBJXKFSA-N
• XLogP: 3.57
• TPSA: 88.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.61
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-N-[4-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]propanamide?

The IUPAC name of 3-cyclopentyl-N-[4-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]propanamide (CID 98142173) is 3-cyclopentyl-N-[4-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]propanamide.

What is the SMILES notation for 3-cyclopentyl-N-[4-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]propanamide?

The canonical SMILES for 3-cyclopentyl-N-[4-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]propanamide is O=C(CCC1CCCC1)Nc1ccc(S(=O)(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc1.

What is the InChIKey of 3-cyclopentyl-N-[4-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]propanamide?

The InChIKey is LSNVFMTVZOFHRR-WOJBJXKFSA-N. The full InChI is InChI=1S/C25H31N3O4S/c29-24(13-8-18-4-1-2-5-18)26-21-9-11-22(12-10-21)33(31,32)27-15-19-14-20(17-27)23-6-3-7-25(30)28(23)16-19/h3,6-7,9-12,18-20H,1-2,4-5,8,13-17H2,(H,26,29)/t19-,20-/m1/s1.

What are the key properties of 3-cyclopentyl-N-[4-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]propanamide?

3-cyclopentyl-N-[4-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]propanamide has a molecular weight of 469.61 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclopentyl-N-[4-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]propanamide is sourced from PubChem (CID 98142173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).