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

C36H42ClN5O3S2 — CID 53260404

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

2-chloro-5-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-(3-methylsulfanylphenyl)piperidine-1-carbonyl]benzenesulfonamide (PubChem CID 53260404) has the molecular formula C36H42ClN5O3S2 and a molecular weight of 692.35 g/mol. Its IUPAC name is 2-chloro-5-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-(3-methylsulfanylphenyl)piperidine-1-carbonyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 2-chloro-5-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-(3-methylsulfanylphenyl)piperidine-1-carbonyl]benzenesulfonamide
• PubChem CID: 53260404
• Molecular Formula: C36H42ClN5O3S2
• Molecular Weight: 692.35 g/mol
• Exact Mass: 691.24
• IUPAC Name: 2-chloro-5-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-(3-methylsulfanylphenyl)piperidine-1-carbonyl]benzenesulfonamide
• SMILES: CSc1cccc(C2(CCN3[C@@H]4CC[C@H]3CC(n3c(C)nc5ccccc53)C4)CCN(C(=O)c3ccc(Cl)c(S(N)(=O)=O)c3)CC2)c1
• InChI: InChI=1S/C36H42ClN5O3S2/c1-24-39-32-8-3-4-9-33(32)42(24)29-22-27-11-12-28(23-29)41(27)19-16-36(26-6-5-7-30(21-26)46-2)14-17-40(18-15-36)35(43)25-10-13-31(37)34(20-25)47(38,44)45/h3-10,13,20-21,27-29H,11-12,14-19,22-23H2,1-2H3,(H2,38,44,45)/t27-,28+,29?
• InChIKey: UNFDRWVXRSYUHX-ULJKERAFSA-N
• XLogP: 6.80
• TPSA: 101.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.35
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-chloro-5-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-(3-methylsulfanylphenyl)piperidine-1-carbonyl]benzenesulfonamide (CID 53260404) is 2-chloro-5-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-(3-methylsulfanylphenyl)piperidine-1-carbonyl]benzenesulfonamide.

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

The canonical SMILES for 2-chloro-5-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-(3-methylsulfanylphenyl)piperidine-1-carbonyl]benzenesulfonamide is CSc1cccc(C2(CCN3[C@@H]4CC[C@H]3CC(n3c(C)nc5ccccc53)C4)CCN(C(=O)c3ccc(Cl)c(S(N)(=O)=O)c3)CC2)c1.

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

The InChIKey is UNFDRWVXRSYUHX-ULJKERAFSA-N. The full InChI is InChI=1S/C36H42ClN5O3S2/c1-24-39-32-8-3-4-9-33(32)42(24)29-22-27-11-12-28(23-29)41(27)19-16-36(26-6-5-7-30(21-26)46-2)14-17-40(18-15-36)35(43)25-10-13-31(37)34(20-25)47(38,44)45/h3-10,13,20-21,27-29H,11-12,14-19,22-23H2,1-2H3,(H2,38,44,45)/t27-,28+,29?.

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

2-chloro-5-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-(3-methylsulfanylphenyl)piperidine-1-carbonyl]benzenesulfonamide has a molecular weight of 692.35 g/mol, XLogP of 6.80, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-(3-methylsulfanylphenyl)piperidine-1-carbonyl]benzenesulfonamide is sourced from PubChem (CID 53260404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).