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

C35H41N5O3S — CID 53259211

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

4-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]benzenesulfonamide (PubChem CID 53259211) has the molecular formula C35H41N5O3S and a molecular weight of 611.81 g/mol. Its IUPAC name is 4-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]benzenesulfonamide
• PubChem CID: 53259211
• Molecular Formula: C35H41N5O3S
• Molecular Weight: 611.81 g/mol
• Exact Mass: 611.29
• IUPAC Name: 4-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]benzenesulfonamide
• SMILES: Cc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2CCC1(c2ccccc2)CCN(C(=O)c2ccc(S(N)(=O)=O)cc2)CC1
• InChI: InChI=1S/C35H41N5O3S/c1-25-37-32-9-5-6-10-33(32)40(25)30-23-28-13-14-29(24-30)39(28)22-19-35(27-7-3-2-4-8-27)17-20-38(21-18-35)34(41)26-11-15-31(16-12-26)44(36,42)43/h2-12,15-16,28-30H,13-14,17-24H2,1H3,(H2,36,42,43)/t28-,29+,30?
• InChIKey: CDTNCXQMEVRILN-BWMKXQIXSA-N
• XLogP: 5.42
• TPSA: 101.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.81
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]benzenesulfonamide (CID 53259211) is 4-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]benzenesulfonamide.

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

The canonical SMILES for 4-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]benzenesulfonamide is Cc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2CCC1(c2ccccc2)CCN(C(=O)c2ccc(S(N)(=O)=O)cc2)CC1.

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

The InChIKey is CDTNCXQMEVRILN-BWMKXQIXSA-N. The full InChI is InChI=1S/C35H41N5O3S/c1-25-37-32-9-5-6-10-33(32)40(25)30-23-28-13-14-29(24-30)39(28)22-19-35(27-7-3-2-4-8-27)17-20-38(21-18-35)34(41)26-11-15-31(16-12-26)44(36,42)43/h2-12,15-16,28-30H,13-14,17-24H2,1H3,(H2,36,42,43)/t28-,29+,30?.

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

4-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]benzenesulfonamide has a molecular weight of 611.81 g/mol, XLogP of 5.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]benzenesulfonamide is sourced from PubChem (CID 53259211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).