N-cyclopentyl-3-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]-2,4-dimethylbenzenesulfonamide

C42H52FN5O3S — CID 10439903

About N-cyclopentyl-3-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]-2,4-dimethylbenzenesulfonamide

N-cyclopentyl-3-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]-2,4-dimethylbenzenesulfonamide (PubChem CID 10439903) has the molecular formula C42H52FN5O3S and a molecular weight of 725.98 g/mol. Its IUPAC name is N-cyclopentyl-3-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]-2,4-dimethylbenzenesulfonamide.

Molecular Properties

• Compound Name: N-cyclopentyl-3-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]-2,4-dimethylbenzenesulfonamide
• PubChem CID: 10439903
• Molecular Formula: C42H52FN5O3S
• Molecular Weight: 725.98 g/mol
• Exact Mass: 725.38
• IUPAC Name: N-cyclopentyl-3-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]-2,4-dimethylbenzenesulfonamide
• SMILES: Cc1ccc(S(=O)(=O)NC2CCCC2)c(C)c1C(=O)N1CCC(CCN2[C@@H]3CC[C@H]2CC(n2c(C)nc4ccccc42)C3)(c2cccc(F)c2)CC1
• InChI: InChI=1S/C42H52FN5O3S/c1-28-15-18-39(52(50,51)45-33-11-4-5-12-33)29(2)40(28)41(49)46-22-19-42(20-23-46,31-9-8-10-32(43)25-31)21-24-47-34-16-17-35(47)27-36(26-34)48-30(3)44-37-13-6-7-14-38(37)48/h6-10,13-15,18,25,33-36,45H,4-5,11-12,16-17,19-24,26-27H2,1-3H3/t34-,35+,36?
• InChIKey: UJIOLJXNQWCEAQ-GPYAJNGRSA-N
• XLogP: 7.75
• TPSA: 87.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.98
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-3-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]-2,4-dimethylbenzenesulfonamide?

The IUPAC name of N-cyclopentyl-3-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]-2,4-dimethylbenzenesulfonamide (CID 10439903) is N-cyclopentyl-3-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]-2,4-dimethylbenzenesulfonamide.

What is the SMILES notation for N-cyclopentyl-3-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]-2,4-dimethylbenzenesulfonamide?

The canonical SMILES for N-cyclopentyl-3-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]-2,4-dimethylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NC2CCCC2)c(C)c1C(=O)N1CCC(CCN2[C@@H]3CC[C@H]2CC(n2c(C)nc4ccccc42)C3)(c2cccc(F)c2)CC1.

What is the InChIKey of N-cyclopentyl-3-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]-2,4-dimethylbenzenesulfonamide?

The InChIKey is UJIOLJXNQWCEAQ-GPYAJNGRSA-N. The full InChI is InChI=1S/C42H52FN5O3S/c1-28-15-18-39(52(50,51)45-33-11-4-5-12-33)29(2)40(28)41(49)46-22-19-42(20-23-46,31-9-8-10-32(43)25-31)21-24-47-34-16-17-35(47)27-36(26-34)48-30(3)44-37-13-6-7-14-38(37)48/h6-10,13-15,18,25,33-36,45H,4-5,11-12,16-17,19-24,26-27H2,1-3H3/t34-,35+,36?.

What are the key properties of N-cyclopentyl-3-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]-2,4-dimethylbenzenesulfonamide?

N-cyclopentyl-3-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]-2,4-dimethylbenzenesulfonamide has a molecular weight of 725.98 g/mol, XLogP of 7.75, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopentyl-3-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]-2,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 10439903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).