(2S)-2-[4-(dimethylamino)phenyl]-3-(4-methylphenyl)sulfonyl-N-phenyl-2H-benzimidazole-1-carboxamide

C29H28N4O3S — CID 41354450

IUPAC(2S)-2-[4-(dimethylamino)phenyl]-3-(4-methylphenyl)sulfonyl-N-phenyl-2H-benzimidazole-1-carboxamide
SMILESCc1ccc(S(=O)(=O)N2c3ccccc3N(C(=O)Nc3ccccc3)[C@@H]2c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C29H28N4O3S/c1-21-13-19-25(20-14-21)37(35,36)33-27-12-8-7-11-26(27)32(29(34)30-23-9-5-4-6-10-23)28(33)22-15-17-24(18-16-22)31(2)3/h4-20,28H,1-3H3,(H,30,34)/t28-/m0/s1
InChIKeyGRQRIOJFJQOQCN-NDEPHWFRSA-N
MW512.64 g/mol
LogP6.01
Rot. Bonds5

About (2S)-2-[4-(dimethylamino)phenyl]-3-(4-methylphenyl)sulfonyl-N-phenyl-2H-benzimidazole-1-carboxamide

(2S)-2-[4-(dimethylamino)phenyl]-3-(4-methylphenyl)sulfonyl-N-phenyl-2H-benzimidazole-1-carboxamide (PubChem CID 41354450) has the molecular formula C29H28N4O3S and a molecular weight of 512.64 g/mol. Its IUPAC name is (2S)-2-[4-(dimethylamino)phenyl]-3-(4-methylphenyl)sulfonyl-N-phenyl-2H-benzimidazole-1-carboxamide.

Molecular Properties

Compound Name(2S)-2-[4-(dimethylamino)phenyl]-3-(4-methylphenyl)sulfonyl-N-phenyl-2H-benzimidazole-1-carboxamide
PubChem CID41354450
Molecular FormulaC29H28N4O3S
Molecular Weight512.64 g/mol
Exact Mass512.19
IUPAC Name(2S)-2-[4-(dimethylamino)phenyl]-3-(4-methylphenyl)sulfonyl-N-phenyl-2H-benzimidazole-1-carboxamide
SMILESCc1ccc(S(=O)(=O)N2c3ccccc3N(C(=O)Nc3ccccc3)[C@@H]2c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C29H28N4O3S/c1-21-13-19-25(20-14-21)37(35,36)33-27-12-8-7-11-26(27)32(29(34)30-23-9-5-4-6-10-23)28(33)22-15-17-24(18-16-22)31(2)3/h4-20,28H,1-3H3,(H,30,34)/t28-/m0/s1
InChIKeyGRQRIOJFJQOQCN-NDEPHWFRSA-N
XLogP6.01
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.64
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[4-(dimethylamino)phenyl]-3-(4-methylphenyl)sulfonyl-N-phenyl-2H-benzimidazole-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(dimethylamino)phenyl]-3-(4-methylphenyl)sulfonyl-N-phenyl-2H-benzimidazole-1-carboxamide?
The IUPAC name of (2S)-2-[4-(dimethylamino)phenyl]-3-(4-methylphenyl)sulfonyl-N-phenyl-2H-benzimidazole-1-carboxamide (CID 41354450) is (2S)-2-[4-(dimethylamino)phenyl]-3-(4-methylphenyl)sulfonyl-N-phenyl-2H-benzimidazole-1-carboxamide.
What is the SMILES notation for (2S)-2-[4-(dimethylamino)phenyl]-3-(4-methylphenyl)sulfonyl-N-phenyl-2H-benzimidazole-1-carboxamide?
The canonical SMILES for (2S)-2-[4-(dimethylamino)phenyl]-3-(4-methylphenyl)sulfonyl-N-phenyl-2H-benzimidazole-1-carboxamide is Cc1ccc(S(=O)(=O)N2c3ccccc3N(C(=O)Nc3ccccc3)[C@@H]2c2ccc(N(C)C)cc2)cc1.
What is the InChIKey of (2S)-2-[4-(dimethylamino)phenyl]-3-(4-methylphenyl)sulfonyl-N-phenyl-2H-benzimidazole-1-carboxamide?
The InChIKey is GRQRIOJFJQOQCN-NDEPHWFRSA-N. The full InChI is InChI=1S/C29H28N4O3S/c1-21-13-19-25(20-14-21)37(35,36)33-27-12-8-7-11-26(27)32(29(34)30-23-9-5-4-6-10-23)28(33)22-15-17-24(18-16-22)31(2)3/h4-20,28H,1-3H3,(H,30,34)/t28-/m0/s1.
What are the key properties of (2S)-2-[4-(dimethylamino)phenyl]-3-(4-methylphenyl)sulfonyl-N-phenyl-2H-benzimidazole-1-carboxamide?
(2S)-2-[4-(dimethylamino)phenyl]-3-(4-methylphenyl)sulfonyl-N-phenyl-2H-benzimidazole-1-carboxamide has a molecular weight of 512.64 g/mol, XLogP of 6.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(dimethylamino)phenyl]-3-(4-methylphenyl)sulfonyl-N-phenyl-2H-benzimidazole-1-carboxamide is sourced from PubChem (CID 41354450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).