N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)-2-(methanesulfonamido)ethyl]-3-methyl-4-(pyrrolidine-1-carbonyl)benzamide

C23H26ClN5O4S — CID 59655177

About N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)-2-(methanesulfonamido)ethyl]-3-methyl-4-(pyrrolidine-1-carbonyl)benzamide

N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)-2-(methanesulfonamido)ethyl]-3-methyl-4-(pyrrolidine-1-carbonyl)benzamide (PubChem CID 59655177) has the molecular formula C23H26ClN5O4S and a molecular weight of 504.01 g/mol. Its IUPAC name is N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)-2-(methanesulfonamido)ethyl]-3-methyl-4-(pyrrolidine-1-carbonyl)benzamide.

Molecular Properties

• Compound Name: N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)-2-(methanesulfonamido)ethyl]-3-methyl-4-(pyrrolidine-1-carbonyl)benzamide
• PubChem CID: 59655177
• Molecular Formula: C23H26ClN5O4S
• Molecular Weight: 504.01 g/mol
• Exact Mass: 503.14
• IUPAC Name: N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)-2-(methanesulfonamido)ethyl]-3-methyl-4-(pyrrolidine-1-carbonyl)benzamide
• SMILES: Cc1cc(C(=O)N[C@@H](CNS(C)(=O)=O)c2nc3ccc(Cl)cc3[nH]2)ccc1C(=O)N1CCCC1
• InChI: InChI=1S/C23H26ClN5O4S/c1-14-11-15(5-7-17(14)23(31)29-9-3-4-10-29)22(30)28-20(13-25-34(2,32)33)21-26-18-8-6-16(24)12-19(18)27-21/h5-8,11-12,20,25H,3-4,9-10,13H2,1-2H3,(H,26,27)(H,28,30)/t20-/m0/s1
• InChIKey: UZKSGSXSIMHYGX-FQEVSTJZSA-N
• XLogP: 2.78
• TPSA: 124.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.01
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)-2-(methanesulfonamido)ethyl]-3-methyl-4-(pyrrolidine-1-carbonyl)benzamide?

The IUPAC name of N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)-2-(methanesulfonamido)ethyl]-3-methyl-4-(pyrrolidine-1-carbonyl)benzamide (CID 59655177) is N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)-2-(methanesulfonamido)ethyl]-3-methyl-4-(pyrrolidine-1-carbonyl)benzamide.

What is the SMILES notation for N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)-2-(methanesulfonamido)ethyl]-3-methyl-4-(pyrrolidine-1-carbonyl)benzamide?

The canonical SMILES for N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)-2-(methanesulfonamido)ethyl]-3-methyl-4-(pyrrolidine-1-carbonyl)benzamide is Cc1cc(C(=O)N[C@@H](CNS(C)(=O)=O)c2nc3ccc(Cl)cc3[nH]2)ccc1C(=O)N1CCCC1.

What is the InChIKey of N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)-2-(methanesulfonamido)ethyl]-3-methyl-4-(pyrrolidine-1-carbonyl)benzamide?

The InChIKey is UZKSGSXSIMHYGX-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H26ClN5O4S/c1-14-11-15(5-7-17(14)23(31)29-9-3-4-10-29)22(30)28-20(13-25-34(2,32)33)21-26-18-8-6-16(24)12-19(18)27-21/h5-8,11-12,20,25H,3-4,9-10,13H2,1-2H3,(H,26,27)(H,28,30)/t20-/m0/s1.

What are the key properties of N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)-2-(methanesulfonamido)ethyl]-3-methyl-4-(pyrrolidine-1-carbonyl)benzamide?

N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)-2-(methanesulfonamido)ethyl]-3-methyl-4-(pyrrolidine-1-carbonyl)benzamide has a molecular weight of 504.01 g/mol, XLogP of 2.78, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)-2-(methanesulfonamido)ethyl]-3-methyl-4-(pyrrolidine-1-carbonyl)benzamide is sourced from PubChem (CID 59655177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).