4-methyl-N-[(1S)-1-[1-[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl]benzimidazol-2-yl]ethyl]benzamide

C29H31N5O4S — CID 98405693

About 4-methyl-N-[(1S)-1-[1-[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl]benzimidazol-2-yl]ethyl]benzamide

4-methyl-N-[(1S)-1-[1-[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl]benzimidazol-2-yl]ethyl]benzamide (PubChem CID 98405693) has the molecular formula C29H31N5O4S and a molecular weight of 545.67 g/mol. Its IUPAC name is 4-methyl-N-[(1S)-1-[1-[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl]benzimidazol-2-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 4-methyl-N-[(1S)-1-[1-[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl]benzimidazol-2-yl]ethyl]benzamide
• PubChem CID: 98405693
• Molecular Formula: C29H31N5O4S
• Molecular Weight: 545.67 g/mol
• Exact Mass: 545.21
• IUPAC Name: 4-methyl-N-[(1S)-1-[1-[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl]benzimidazol-2-yl]ethyl]benzamide
• SMILES: Cc1ccc(C(=O)N[C@@H](C)c2nc3ccccc3n2CC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)cc1
• InChI: InChI=1S/C29H31N5O4S/c1-20-12-14-22(15-13-20)29(36)30-21(2)28-32-25-10-3-4-11-26(25)34(28)19-27(35)31-23-8-7-9-24(18-23)39(37,38)33-16-5-6-17-33/h3-4,7-15,18,21H,5-6,16-17,19H2,1-2H3,(H,30,36)(H,31,35)/t21-/m0/s1
• InChIKey: ZAGVRPUTENYVMO-NRFANRHFSA-N
• XLogP: 4.26
• TPSA: 113.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.67
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(1S)-1-[1-[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl]benzimidazol-2-yl]ethyl]benzamide?

The IUPAC name of 4-methyl-N-[(1S)-1-[1-[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl]benzimidazol-2-yl]ethyl]benzamide (CID 98405693) is 4-methyl-N-[(1S)-1-[1-[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl]benzimidazol-2-yl]ethyl]benzamide.

What is the SMILES notation for 4-methyl-N-[(1S)-1-[1-[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl]benzimidazol-2-yl]ethyl]benzamide?

The canonical SMILES for 4-methyl-N-[(1S)-1-[1-[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl]benzimidazol-2-yl]ethyl]benzamide is Cc1ccc(C(=O)N[C@@H](C)c2nc3ccccc3n2CC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)cc1.

What is the InChIKey of 4-methyl-N-[(1S)-1-[1-[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl]benzimidazol-2-yl]ethyl]benzamide?

The InChIKey is ZAGVRPUTENYVMO-NRFANRHFSA-N. The full InChI is InChI=1S/C29H31N5O4S/c1-20-12-14-22(15-13-20)29(36)30-21(2)28-32-25-10-3-4-11-26(25)34(28)19-27(35)31-23-8-7-9-24(18-23)39(37,38)33-16-5-6-17-33/h3-4,7-15,18,21H,5-6,16-17,19H2,1-2H3,(H,30,36)(H,31,35)/t21-/m0/s1.

What are the key properties of 4-methyl-N-[(1S)-1-[1-[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl]benzimidazol-2-yl]ethyl]benzamide?

4-methyl-N-[(1S)-1-[1-[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl]benzimidazol-2-yl]ethyl]benzamide has a molecular weight of 545.67 g/mol, XLogP of 4.26, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-N-[(1S)-1-[1-[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl]benzimidazol-2-yl]ethyl]benzamide is sourced from PubChem (CID 98405693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).