N-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylcyclohexyl]-4-sulfamoylbenzamide

C36H43N5O3S — CID 68816024

About N-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylcyclohexyl]-4-sulfamoylbenzamide

N-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylcyclohexyl]-4-sulfamoylbenzamide (PubChem CID 68816024) has the molecular formula C36H43N5O3S and a molecular weight of 625.84 g/mol. Its IUPAC name is N-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylcyclohexyl]-4-sulfamoylbenzamide.

Molecular Properties

• Compound Name: N-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylcyclohexyl]-4-sulfamoylbenzamide
• PubChem CID: 68816024
• Molecular Formula: C36H43N5O3S
• Molecular Weight: 625.84 g/mol
• Exact Mass: 625.31
• IUPAC Name: N-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylcyclohexyl]-4-sulfamoylbenzamide
• SMILES: Cc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2CCC1(c2ccccc2)CCC(NC(=O)c2ccc(S(N)(=O)=O)cc2)CC1
• InChI: InChI=1S/C36H43N5O3S/c1-25-38-33-9-5-6-10-34(33)41(25)31-23-29-13-14-30(24-31)40(29)22-21-36(27-7-3-2-4-8-27)19-17-28(18-20-36)39-35(42)26-11-15-32(16-12-26)45(37,43)44/h2-12,15-16,28-31H,13-14,17-24H2,1H3,(H,39,42)(H2,37,43,44)/t28?,29-,30+,31?,36?
• InChIKey: IBTNULUCPVFPND-SRXQGONMSA-N
• XLogP: 5.86
• TPSA: 110.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.84
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylcyclohexyl]-4-sulfamoylbenzamide (CID 68816024) is N-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylcyclohexyl]-4-sulfamoylbenzamide.

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

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

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

The InChIKey is IBTNULUCPVFPND-SRXQGONMSA-N. The full InChI is InChI=1S/C36H43N5O3S/c1-25-38-33-9-5-6-10-34(33)41(25)31-23-29-13-14-30(24-31)40(29)22-21-36(27-7-3-2-4-8-27)19-17-28(18-20-36)39-35(42)26-11-15-32(16-12-26)45(37,43)44/h2-12,15-16,28-31H,13-14,17-24H2,1H3,(H,39,42)(H2,37,43,44)/t28?,29-,30+,31?,36?.

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

N-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylcyclohexyl]-4-sulfamoylbenzamide has a molecular weight of 625.84 g/mol, XLogP of 5.86, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylcyclohexyl]-4-sulfamoylbenzamide is sourced from PubChem (CID 68816024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).