cis-(1R,2S)-2-[1-[[4-[4-(methanesulfonamido)phenyl]phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]cyclohexane-1-carboxylic acid

C38H36N4O5S — CID 90414360

About cis-(1R,2S)-2-[1-[[4-[4-(methanesulfonamido)phenyl]phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]cyclohexane-1-carboxylic acid

cis-(1R,2S)-2-[1-[[4-[4-(methanesulfonamido)phenyl]phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]cyclohexane-1-carboxylic acid (PubChem CID 90414360) has the molecular formula C38H36N4O5S and a molecular weight of 660.80 g/mol. Its IUPAC name is cis-(1R,2S)-2-[1-[[4-[4-(methanesulfonamido)phenyl]phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: cis-(1R,2S)-2-[1-[[4-[4-(methanesulfonamido)phenyl]phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]cyclohexane-1-carboxylic acid
• PubChem CID: 90414360
• Molecular Formula: C38H36N4O5S
• Molecular Weight: 660.80 g/mol
• Exact Mass: 660.24
• IUPAC Name: cis-(1R,2S)-2-[1-[[4-[4-(methanesulfonamido)phenyl]phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]cyclohexane-1-carboxylic acid
• SMILES: CS(=O)(=O)Nc1ccc(-c2ccc(Cn3c([C@H]4CCCC[C@H]4C(=O)O)nc4cc(OCc5ccc6ccccc6n5)ccc43)cc2)cc1
• InChI: InChI=1S/C38H36N4O5S/c1-48(45,46)41-29-17-14-27(15-18-29)26-12-10-25(11-13-26)23-42-36-21-20-31(47-24-30-19-16-28-6-2-5-9-34(28)39-30)22-35(36)40-37(42)32-7-3-4-8-33(32)38(43)44/h2,5-6,9-22,32-33,41H,3-4,7-8,23-24H2,1H3,(H,43,44)/t32-,33+/m0/s1
• InChIKey: GETNXXSOJRUYQZ-JHOUSYSJSA-N
• XLogP: 7.61
• TPSA: 123.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.80
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[1-[[4-[4-(methanesulfonamido)phenyl]phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]cyclohexane-1-carboxylic acid?

The IUPAC name of cis-(1R,2S)-2-[1-[[4-[4-(methanesulfonamido)phenyl]phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]cyclohexane-1-carboxylic acid (CID 90414360) is cis-(1R,2S)-2-[1-[[4-[4-(methanesulfonamido)phenyl]phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for cis-(1R,2S)-2-[1-[[4-[4-(methanesulfonamido)phenyl]phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]cyclohexane-1-carboxylic acid?

The canonical SMILES for cis-(1R,2S)-2-[1-[[4-[4-(methanesulfonamido)phenyl]phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]cyclohexane-1-carboxylic acid is CS(=O)(=O)Nc1ccc(-c2ccc(Cn3c([C@H]4CCCC[C@H]4C(=O)O)nc4cc(OCc5ccc6ccccc6n5)ccc43)cc2)cc1.

What is the InChIKey of cis-(1R,2S)-2-[1-[[4-[4-(methanesulfonamido)phenyl]phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]cyclohexane-1-carboxylic acid?

The InChIKey is GETNXXSOJRUYQZ-JHOUSYSJSA-N. The full InChI is InChI=1S/C38H36N4O5S/c1-48(45,46)41-29-17-14-27(15-18-29)26-12-10-25(11-13-26)23-42-36-21-20-31(47-24-30-19-16-28-6-2-5-9-34(28)39-30)22-35(36)40-37(42)32-7-3-4-8-33(32)38(43)44/h2,5-6,9-22,32-33,41H,3-4,7-8,23-24H2,1H3,(H,43,44)/t32-,33+/m0/s1.

What are the key properties of cis-(1R,2S)-2-[1-[[4-[4-(methanesulfonamido)phenyl]phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]cyclohexane-1-carboxylic acid?

cis-(1R,2S)-2-[1-[[4-[4-(methanesulfonamido)phenyl]phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]cyclohexane-1-carboxylic acid has a molecular weight of 660.80 g/mol, XLogP of 7.61, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,2S)-2-[1-[[4-[4-(methanesulfonamido)phenyl]phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 90414360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).