2-chloro-4-fluoro-5-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]benzenesulfonamide

C35H38ClF2N5O3S — CID 54582114

About 2-chloro-4-fluoro-5-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]benzenesulfonamide

2-chloro-4-fluoro-5-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]benzenesulfonamide (PubChem CID 54582114) has the molecular formula C35H38ClF2N5O3S and a molecular weight of 682.24 g/mol. Its IUPAC name is 2-chloro-4-fluoro-5-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 2-chloro-4-fluoro-5-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]benzenesulfonamide
• PubChem CID: 54582114
• Molecular Formula: C35H38ClF2N5O3S
• Molecular Weight: 682.24 g/mol
• Exact Mass: 681.24
• IUPAC Name: 2-chloro-4-fluoro-5-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]benzenesulfonamide
• SMILES: Cc1nc2ccccc2n1C1CC2CCC(C1)N2CCC1(c2cccc(F)c2)CCN(C(=O)c2cc(S(N)(=O)=O)c(Cl)cc2F)CC1
• InChI: InChI=1S/C35H38ClF2N5O3S/c1-22-40-31-7-2-3-8-32(31)43(22)27-18-25-9-10-26(19-27)42(25)16-13-35(23-5-4-6-24(37)17-23)11-14-41(15-12-35)34(44)28-20-33(47(39,45)46)29(36)21-30(28)38/h2-8,17,20-21,25-27H,9-16,18-19H2,1H3,(H2,39,45,46)
• InChIKey: ZLWQWQHSUOIEMO-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 101.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.24
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-5-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]benzenesulfonamide?

The IUPAC name of 2-chloro-4-fluoro-5-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]benzenesulfonamide (CID 54582114) is 2-chloro-4-fluoro-5-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]benzenesulfonamide.

What is the SMILES notation for 2-chloro-4-fluoro-5-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]benzenesulfonamide?

The canonical SMILES for 2-chloro-4-fluoro-5-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]benzenesulfonamide is Cc1nc2ccccc2n1C1CC2CCC(C1)N2CCC1(c2cccc(F)c2)CCN(C(=O)c2cc(S(N)(=O)=O)c(Cl)cc2F)CC1.

What is the InChIKey of 2-chloro-4-fluoro-5-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]benzenesulfonamide?

The InChIKey is ZLWQWQHSUOIEMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38ClF2N5O3S/c1-22-40-31-7-2-3-8-32(31)43(22)27-18-25-9-10-26(19-27)42(25)16-13-35(23-5-4-6-24(37)17-23)11-14-41(15-12-35)34(44)28-20-33(47(39,45)46)29(36)21-30(28)38/h2-8,17,20-21,25-27H,9-16,18-19H2,1H3,(H2,39,45,46).

What are the key properties of 2-chloro-4-fluoro-5-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]benzenesulfonamide?

2-chloro-4-fluoro-5-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]benzenesulfonamide has a molecular weight of 682.24 g/mol, XLogP of 6.36, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-fluoro-5-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]benzenesulfonamide is sourced from PubChem (CID 54582114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).