N-[(1S)-1-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]ethyl]-3-(diethylsulfamoyl)benzamide

C27H29ClN4O3S — CID 40595516

About N-[(1S)-1-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]ethyl]-3-(diethylsulfamoyl)benzamide

N-[(1S)-1-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]ethyl]-3-(diethylsulfamoyl)benzamide (PubChem CID 40595516) has the molecular formula C27H29ClN4O3S and a molecular weight of 525.07 g/mol. Its IUPAC name is N-[(1S)-1-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]ethyl]-3-(diethylsulfamoyl)benzamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]ethyl]-3-(diethylsulfamoyl)benzamide
• PubChem CID: 40595516
• Molecular Formula: C27H29ClN4O3S
• Molecular Weight: 525.07 g/mol
• Exact Mass: 524.16
• IUPAC Name: N-[(1S)-1-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]ethyl]-3-(diethylsulfamoyl)benzamide
• SMILES: CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@@H](C)c2nc3ccccc3n2Cc2ccccc2Cl)c1
• InChI: InChI=1S/C27H29ClN4O3S/c1-4-31(5-2)36(34,35)22-13-10-12-20(17-22)27(33)29-19(3)26-30-24-15-8-9-16-25(24)32(26)18-21-11-6-7-14-23(21)28/h6-17,19H,4-5,18H2,1-3H3,(H,29,33)/t19-/m0/s1
• InChIKey: CRJLYYJQJZEPOK-IBGZPJMESA-N
• XLogP: 5.26
• TPSA: 84.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.07
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]ethyl]-3-(diethylsulfamoyl)benzamide?

The IUPAC name of N-[(1S)-1-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]ethyl]-3-(diethylsulfamoyl)benzamide (CID 40595516) is N-[(1S)-1-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]ethyl]-3-(diethylsulfamoyl)benzamide.

What is the SMILES notation for N-[(1S)-1-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]ethyl]-3-(diethylsulfamoyl)benzamide?

The canonical SMILES for N-[(1S)-1-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]ethyl]-3-(diethylsulfamoyl)benzamide is CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@@H](C)c2nc3ccccc3n2Cc2ccccc2Cl)c1.

What is the InChIKey of N-[(1S)-1-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]ethyl]-3-(diethylsulfamoyl)benzamide?

The InChIKey is CRJLYYJQJZEPOK-IBGZPJMESA-N. The full InChI is InChI=1S/C27H29ClN4O3S/c1-4-31(5-2)36(34,35)22-13-10-12-20(17-22)27(33)29-19(3)26-30-24-15-8-9-16-25(24)32(26)18-21-11-6-7-14-23(21)28/h6-17,19H,4-5,18H2,1-3H3,(H,29,33)/t19-/m0/s1.

What are the key properties of N-[(1S)-1-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]ethyl]-3-(diethylsulfamoyl)benzamide?

N-[(1S)-1-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]ethyl]-3-(diethylsulfamoyl)benzamide has a molecular weight of 525.07 g/mol, XLogP of 5.26, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]ethyl]-3-(diethylsulfamoyl)benzamide is sourced from PubChem (CID 40595516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).