methyl N-[6-[[4-[[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]sulfamoyl]phenyl]sulfamoyl]-1H-benzimidazol-2-yl]carbamate

C31H38N6O6S2 — CID 123929310

About methyl N-[6-[[4-[[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]sulfamoyl]phenyl]sulfamoyl]-1H-benzimidazol-2-yl]carbamate

methyl N-[6-[[4-[[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]sulfamoyl]phenyl]sulfamoyl]-1H-benzimidazol-2-yl]carbamate (PubChem CID 123929310) has the molecular formula C31H38N6O6S2 and a molecular weight of 654.82 g/mol. Its IUPAC name is methyl N-[6-[[4-[[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]sulfamoyl]phenyl]sulfamoyl]-1H-benzimidazol-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[6-[[4-[[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]sulfamoyl]phenyl]sulfamoyl]-1H-benzimidazol-2-yl]carbamate
• PubChem CID: 123929310
• Molecular Formula: C31H38N6O6S2
• Molecular Weight: 654.82 g/mol
• Exact Mass: 654.23
• IUPAC Name: methyl N-[6-[[4-[[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]sulfamoyl]phenyl]sulfamoyl]-1H-benzimidazol-2-yl]carbamate
• SMILES: COC(=O)Nc1nc2ccc(S(=O)(=O)Nc3ccc(S(=O)(=O)Nc4ccccc4CN[C@@H](C)CC4CCCCC4)cc3)cc2[nH]1
• InChI: InChI=1S/C31H38N6O6S2/c1-21(18-22-8-4-3-5-9-22)32-20-23-10-6-7-11-27(23)37-44(39,40)25-14-12-24(13-15-25)36-45(41,42)26-16-17-28-29(19-26)34-30(33-28)35-31(38)43-2/h6-7,10-17,19,21-22,32,36-37H,3-5,8-9,18,20H2,1-2H3,(H2,33,34,35,38)/t21-/m0/s1
• InChIKey: WPAXHUWAPASIOI-NRFANRHFSA-N
• XLogP: 5.79
• TPSA: 171.38 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.82
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[6-[[4-[[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]sulfamoyl]phenyl]sulfamoyl]-1H-benzimidazol-2-yl]carbamate?

The IUPAC name of methyl N-[6-[[4-[[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]sulfamoyl]phenyl]sulfamoyl]-1H-benzimidazol-2-yl]carbamate (CID 123929310) is methyl N-[6-[[4-[[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]sulfamoyl]phenyl]sulfamoyl]-1H-benzimidazol-2-yl]carbamate.

What is the SMILES notation for methyl N-[6-[[4-[[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]sulfamoyl]phenyl]sulfamoyl]-1H-benzimidazol-2-yl]carbamate?

The canonical SMILES for methyl N-[6-[[4-[[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]sulfamoyl]phenyl]sulfamoyl]-1H-benzimidazol-2-yl]carbamate is COC(=O)Nc1nc2ccc(S(=O)(=O)Nc3ccc(S(=O)(=O)Nc4ccccc4CN[C@@H](C)CC4CCCCC4)cc3)cc2[nH]1.

What is the InChIKey of methyl N-[6-[[4-[[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]sulfamoyl]phenyl]sulfamoyl]-1H-benzimidazol-2-yl]carbamate?

The InChIKey is WPAXHUWAPASIOI-NRFANRHFSA-N. The full InChI is InChI=1S/C31H38N6O6S2/c1-21(18-22-8-4-3-5-9-22)32-20-23-10-6-7-11-27(23)37-44(39,40)25-14-12-24(13-15-25)36-45(41,42)26-16-17-28-29(19-26)34-30(33-28)35-31(38)43-2/h6-7,10-17,19,21-22,32,36-37H,3-5,8-9,18,20H2,1-2H3,(H2,33,34,35,38)/t21-/m0/s1.

What are the key properties of methyl N-[6-[[4-[[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]sulfamoyl]phenyl]sulfamoyl]-1H-benzimidazol-2-yl]carbamate?

methyl N-[6-[[4-[[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]sulfamoyl]phenyl]sulfamoyl]-1H-benzimidazol-2-yl]carbamate has a molecular weight of 654.82 g/mol, XLogP of 5.79, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[6-[[4-[[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]sulfamoyl]phenyl]sulfamoyl]-1H-benzimidazol-2-yl]carbamate is sourced from PubChem (CID 123929310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).