3-(2,4-dichlorophenyl)-2-methyl-N-pentylsulfonylbenzimidazole-5-carboxamide

C20H21Cl2N3O3S — CID 50914308

IUPAC3-(2,4-dichlorophenyl)-2-methyl-N-pentylsulfonylbenzimidazole-5-carboxamide
SMILESCCCCCS(=O)(=O)NC(=O)c1ccc2nc(C)n(-c3ccc(Cl)cc3Cl)c2c1
InChIInChI=1S/C20H21Cl2N3O3S/c1-3-4-5-10-29(27,28)24-20(26)14-6-8-17-19(11-14)25(13(2)23-17)18-9-7-15(21)12-16(18)22/h6-9,11-12H,3-5,10H2,1-2H3,(H,24,26)
InChIKeyAIJWEQLSKGCOJE-UHFFFAOYSA-N
MW454.38 g/mol
LogP4.89
Rot. Bonds7

About 3-(2,4-dichlorophenyl)-2-methyl-N-pentylsulfonylbenzimidazole-5-carboxamide

3-(2,4-dichlorophenyl)-2-methyl-N-pentylsulfonylbenzimidazole-5-carboxamide (PubChem CID 50914308) has the molecular formula C20H21Cl2N3O3S and a molecular weight of 454.38 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-2-methyl-N-pentylsulfonylbenzimidazole-5-carboxamide.

Molecular Properties

Compound Name3-(2,4-dichlorophenyl)-2-methyl-N-pentylsulfonylbenzimidazole-5-carboxamide
PubChem CID50914308
Molecular FormulaC20H21Cl2N3O3S
Molecular Weight454.38 g/mol
Exact Mass453.07
IUPAC Name3-(2,4-dichlorophenyl)-2-methyl-N-pentylsulfonylbenzimidazole-5-carboxamide
SMILESCCCCCS(=O)(=O)NC(=O)c1ccc2nc(C)n(-c3ccc(Cl)cc3Cl)c2c1
InChIInChI=1S/C20H21Cl2N3O3S/c1-3-4-5-10-29(27,28)24-20(26)14-6-8-17-19(11-14)25(13(2)23-17)18-9-7-15(21)12-16(18)22/h6-9,11-12H,3-5,10H2,1-2H3,(H,24,26)
InChIKeyAIJWEQLSKGCOJE-UHFFFAOYSA-N
XLogP4.89
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.38
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-(2,4-dichlorophenyl)-2-methyl-N-pentylsulfonylbenzimidazole-5-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 3-(2,4-dichlorophenyl)-2-methyl-N-pentylsulfonylbenzimidazole-5-carboxamide?
The IUPAC name of 3-(2,4-dichlorophenyl)-2-methyl-N-pentylsulfonylbenzimidazole-5-carboxamide (CID 50914308) is 3-(2,4-dichlorophenyl)-2-methyl-N-pentylsulfonylbenzimidazole-5-carboxamide.
What is the SMILES notation for 3-(2,4-dichlorophenyl)-2-methyl-N-pentylsulfonylbenzimidazole-5-carboxamide?
The canonical SMILES for 3-(2,4-dichlorophenyl)-2-methyl-N-pentylsulfonylbenzimidazole-5-carboxamide is CCCCCS(=O)(=O)NC(=O)c1ccc2nc(C)n(-c3ccc(Cl)cc3Cl)c2c1.
What is the InChIKey of 3-(2,4-dichlorophenyl)-2-methyl-N-pentylsulfonylbenzimidazole-5-carboxamide?
The InChIKey is AIJWEQLSKGCOJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2N3O3S/c1-3-4-5-10-29(27,28)24-20(26)14-6-8-17-19(11-14)25(13(2)23-17)18-9-7-15(21)12-16(18)22/h6-9,11-12H,3-5,10H2,1-2H3,(H,24,26).
What are the key properties of 3-(2,4-dichlorophenyl)-2-methyl-N-pentylsulfonylbenzimidazole-5-carboxamide?
3-(2,4-dichlorophenyl)-2-methyl-N-pentylsulfonylbenzimidazole-5-carboxamide has a molecular weight of 454.38 g/mol, XLogP of 4.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichlorophenyl)-2-methyl-N-pentylsulfonylbenzimidazole-5-carboxamide is sourced from PubChem (CID 50914308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).