4-(aminomethyl)-N-[3-[3-[5-(dimethylsulfamoyl)-2-methylphenyl]phenyl]-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]cyclohexane-1-carboxamide

C33H40N6O5S — CID 123874876

About 4-(aminomethyl)-N-[3-[3-[5-(dimethylsulfamoyl)-2-methylphenyl]phenyl]-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]cyclohexane-1-carboxamide

4-(aminomethyl)-N-[3-[3-[5-(dimethylsulfamoyl)-2-methylphenyl]phenyl]-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]cyclohexane-1-carboxamide (PubChem CID 123874876) has the molecular formula C33H40N6O5S and a molecular weight of 632.79 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[3-[3-[5-(dimethylsulfamoyl)-2-methylphenyl]phenyl]-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 4-(aminomethyl)-N-[3-[3-[5-(dimethylsulfamoyl)-2-methylphenyl]phenyl]-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]cyclohexane-1-carboxamide
• PubChem CID: 123874876
• Molecular Formula: C33H40N6O5S
• Molecular Weight: 632.79 g/mol
• Exact Mass: 632.28
• IUPAC Name: 4-(aminomethyl)-N-[3-[3-[5-(dimethylsulfamoyl)-2-methylphenyl]phenyl]-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]cyclohexane-1-carboxamide
• SMILES: Cc1ccc(S(=O)(=O)N(C)C)cc1-c1cccc(CC(NC(=O)C2CCC(CN)CC2)C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)c1
• InChI: InChI=1S/C33H40N6O5S/c1-20-7-13-26(45(43,44)39(2)3)18-27(20)24-6-4-5-22(15-24)16-30(36-31(40)23-10-8-21(19-34)9-11-23)32(41)35-25-12-14-28-29(17-25)38-33(42)37-28/h4-7,12-15,17-18,21,23,30H,8-11,16,19,34H2,1-3H3,(H,35,41)(H,36,40)(H2,37,38,42)
• InChIKey: PHNYDWQQWYUZTQ-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 170.25 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.79
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[3-[3-[5-(dimethylsulfamoyl)-2-methylphenyl]phenyl]-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]cyclohexane-1-carboxamide?

The IUPAC name of 4-(aminomethyl)-N-[3-[3-[5-(dimethylsulfamoyl)-2-methylphenyl]phenyl]-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]cyclohexane-1-carboxamide (CID 123874876) is 4-(aminomethyl)-N-[3-[3-[5-(dimethylsulfamoyl)-2-methylphenyl]phenyl]-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]cyclohexane-1-carboxamide.

What is the SMILES notation for 4-(aminomethyl)-N-[3-[3-[5-(dimethylsulfamoyl)-2-methylphenyl]phenyl]-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]cyclohexane-1-carboxamide?

The canonical SMILES for 4-(aminomethyl)-N-[3-[3-[5-(dimethylsulfamoyl)-2-methylphenyl]phenyl]-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]cyclohexane-1-carboxamide is Cc1ccc(S(=O)(=O)N(C)C)cc1-c1cccc(CC(NC(=O)C2CCC(CN)CC2)C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)c1.

What is the InChIKey of 4-(aminomethyl)-N-[3-[3-[5-(dimethylsulfamoyl)-2-methylphenyl]phenyl]-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]cyclohexane-1-carboxamide?

The InChIKey is PHNYDWQQWYUZTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N6O5S/c1-20-7-13-26(45(43,44)39(2)3)18-27(20)24-6-4-5-22(15-24)16-30(36-31(40)23-10-8-21(19-34)9-11-23)32(41)35-25-12-14-28-29(17-25)38-33(42)37-28/h4-7,12-15,17-18,21,23,30H,8-11,16,19,34H2,1-3H3,(H,35,41)(H,36,40)(H2,37,38,42).

What are the key properties of 4-(aminomethyl)-N-[3-[3-[5-(dimethylsulfamoyl)-2-methylphenyl]phenyl]-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]cyclohexane-1-carboxamide?

4-(aminomethyl)-N-[3-[3-[5-(dimethylsulfamoyl)-2-methylphenyl]phenyl]-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]cyclohexane-1-carboxamide has a molecular weight of 632.79 g/mol, XLogP of 3.51, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(aminomethyl)-N-[3-[3-[5-(dimethylsulfamoyl)-2-methylphenyl]phenyl]-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 123874876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).