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

C35H38Cl2FN5O3S — CID 54584064

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

2-chloro-5-[4-(3-chloro-5-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]benzenesulfonamide (PubChem CID 54584064) has the molecular formula C35H38Cl2FN5O3S and a molecular weight of 698.69 g/mol. Its IUPAC name is 2-chloro-5-[4-(3-chloro-5-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-5-[4-(3-chloro-5-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]benzenesulfonamide
• PubChem CID: 54584064
• Molecular Formula: C35H38Cl2FN5O3S
• Molecular Weight: 698.69 g/mol
• Exact Mass: 697.21
• IUPAC Name: 2-chloro-5-[4-(3-chloro-5-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(c2cc(F)cc(Cl)c2)CCN(C(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)CC1
• InChI: InChI=1S/C35H38Cl2FN5O3S/c1-22-40-31-4-2-3-5-32(31)43(22)29-20-27-7-8-28(21-29)42(27)15-12-35(24-17-25(36)19-26(38)18-24)10-13-41(14-11-35)34(44)23-6-9-30(37)33(16-23)47(39,45)46/h2-6,9,16-19,27-29H,7-8,10-15,20-21H2,1H3,(H2,39,45,46)
• InChIKey: ZHGDXFXLUIDXEX-UHFFFAOYSA-N
• XLogP: 6.87
• 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	698.69
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[4-(3-chloro-5-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-5-[4-(3-chloro-5-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]benzenesulfonamide (CID 54584064) is 2-chloro-5-[4-(3-chloro-5-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-5-[4-(3-chloro-5-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-5-[4-(3-chloro-5-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(c2cc(F)cc(Cl)c2)CCN(C(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)CC1.

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

The InChIKey is ZHGDXFXLUIDXEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38Cl2FN5O3S/c1-22-40-31-4-2-3-5-32(31)43(22)29-20-27-7-8-28(21-29)42(27)15-12-35(24-17-25(36)19-26(38)18-24)10-13-41(14-11-35)34(44)23-6-9-30(37)33(16-23)47(39,45)46/h2-6,9,16-19,27-29H,7-8,10-15,20-21H2,1H3,(H2,39,45,46).

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

2-chloro-5-[4-(3-chloro-5-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 698.69 g/mol, XLogP of 6.87, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-[4-(3-chloro-5-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 54584064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).