3-fluoro-N-[1-[(1R,2R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]piperidin-4-yl]benzenesulfonamide

C23H31FN4O4S — CID 110195583

About 3-fluoro-N-[1-[(1R,2R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]piperidin-4-yl]benzenesulfonamide

3-fluoro-N-[1-[(1R,2R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]piperidin-4-yl]benzenesulfonamide (PubChem CID 110195583) has the molecular formula C23H31FN4O4S and a molecular weight of 478.59 g/mol. Its IUPAC name is 3-fluoro-N-[1-[(1R,2R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]piperidin-4-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 3-fluoro-N-[1-[(1R,2R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]piperidin-4-yl]benzenesulfonamide
• PubChem CID: 110195583
• Molecular Formula: C23H31FN4O4S
• Molecular Weight: 478.59 g/mol
• Exact Mass: 478.21
• IUPAC Name: 3-fluoro-N-[1-[(1R,2R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]piperidin-4-yl]benzenesulfonamide
• SMILES: O=C(N1CCC(NS(=O)(=O)c2cccc(F)c2)CC1)N1C[C@H]2C[C@H](C1)[C@H]1CCCC(=O)N1C2
• InChI: InChI=1S/C23H31FN4O4S/c24-18-3-1-4-20(12-18)33(31,32)25-19-7-9-26(10-8-19)23(30)27-13-16-11-17(15-27)21-5-2-6-22(29)28(21)14-16/h1,3-4,12,16-17,19,21,25H,2,5-11,13-15H2/t16-,17-,21-/m1/s1
• InChIKey: HZTFZKIILKTHRH-CBGDNZLLSA-N
• XLogP: 2.02
• TPSA: 90.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.59
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[1-[(1R,2R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]piperidin-4-yl]benzenesulfonamide?

The IUPAC name of 3-fluoro-N-[1-[(1R,2R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]piperidin-4-yl]benzenesulfonamide (CID 110195583) is 3-fluoro-N-[1-[(1R,2R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]piperidin-4-yl]benzenesulfonamide.

What is the SMILES notation for 3-fluoro-N-[1-[(1R,2R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]piperidin-4-yl]benzenesulfonamide?

The canonical SMILES for 3-fluoro-N-[1-[(1R,2R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]piperidin-4-yl]benzenesulfonamide is O=C(N1CCC(NS(=O)(=O)c2cccc(F)c2)CC1)N1C[C@H]2C[C@H](C1)[C@H]1CCCC(=O)N1C2.

What is the InChIKey of 3-fluoro-N-[1-[(1R,2R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]piperidin-4-yl]benzenesulfonamide?

The InChIKey is HZTFZKIILKTHRH-CBGDNZLLSA-N. The full InChI is InChI=1S/C23H31FN4O4S/c24-18-3-1-4-20(12-18)33(31,32)25-19-7-9-26(10-8-19)23(30)27-13-16-11-17(15-27)21-5-2-6-22(29)28(21)14-16/h1,3-4,12,16-17,19,21,25H,2,5-11,13-15H2/t16-,17-,21-/m1/s1.

What are the key properties of 3-fluoro-N-[1-[(1R,2R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]piperidin-4-yl]benzenesulfonamide?

3-fluoro-N-[1-[(1R,2R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]piperidin-4-yl]benzenesulfonamide has a molecular weight of 478.59 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-N-[1-[(1R,2R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]piperidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 110195583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).