3-[1-butyl-5-(dimethylsulfamoyl)benzimidazol-2-yl]-N-(4-fluorophenyl)propanamide

C22H27FN4O3S — CID 40601283

IUPAC3-[1-butyl-5-(dimethylsulfamoyl)benzimidazol-2-yl]-N-(4-fluorophenyl)propanamide
SMILESCCCCn1c(CCC(=O)Nc2ccc(F)cc2)nc2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C22H27FN4O3S/c1-4-5-14-27-20-11-10-18(31(29,30)26(2)3)15-19(20)25-21(27)12-13-22(28)24-17-8-6-16(23)7-9-17/h6-11,15H,4-5,12-14H2,1-3H3,(H,24,28)
InChIKeyOJXXTIJSTAEHNG-UHFFFAOYSA-N
MW446.55 g/mol
LogP3.80
Rot. Bonds9

About 3-[1-butyl-5-(dimethylsulfamoyl)benzimidazol-2-yl]-N-(4-fluorophenyl)propanamide

3-[1-butyl-5-(dimethylsulfamoyl)benzimidazol-2-yl]-N-(4-fluorophenyl)propanamide (PubChem CID 40601283) has the molecular formula C22H27FN4O3S and a molecular weight of 446.55 g/mol. Its IUPAC name is 3-[1-butyl-5-(dimethylsulfamoyl)benzimidazol-2-yl]-N-(4-fluorophenyl)propanamide.

Molecular Properties

Compound Name3-[1-butyl-5-(dimethylsulfamoyl)benzimidazol-2-yl]-N-(4-fluorophenyl)propanamide
PubChem CID40601283
Molecular FormulaC22H27FN4O3S
Molecular Weight446.55 g/mol
Exact Mass446.18
IUPAC Name3-[1-butyl-5-(dimethylsulfamoyl)benzimidazol-2-yl]-N-(4-fluorophenyl)propanamide
SMILESCCCCn1c(CCC(=O)Nc2ccc(F)cc2)nc2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C22H27FN4O3S/c1-4-5-14-27-20-11-10-18(31(29,30)26(2)3)15-19(20)25-21(27)12-13-22(28)24-17-8-6-16(23)7-9-17/h6-11,15H,4-5,12-14H2,1-3H3,(H,24,28)
InChIKeyOJXXTIJSTAEHNG-UHFFFAOYSA-N
XLogP3.80
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[1-butyl-5-(dimethylsulfamoyl)benzimidazol-2-yl]-N-(4-fluorophenyl)propanamide 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-[1-butyl-5-(dimethylsulfamoyl)benzimidazol-2-yl]-N-(4-fluorophenyl)propanamide?
The IUPAC name of 3-[1-butyl-5-(dimethylsulfamoyl)benzimidazol-2-yl]-N-(4-fluorophenyl)propanamide (CID 40601283) is 3-[1-butyl-5-(dimethylsulfamoyl)benzimidazol-2-yl]-N-(4-fluorophenyl)propanamide.
What is the SMILES notation for 3-[1-butyl-5-(dimethylsulfamoyl)benzimidazol-2-yl]-N-(4-fluorophenyl)propanamide?
The canonical SMILES for 3-[1-butyl-5-(dimethylsulfamoyl)benzimidazol-2-yl]-N-(4-fluorophenyl)propanamide is CCCCn1c(CCC(=O)Nc2ccc(F)cc2)nc2cc(S(=O)(=O)N(C)C)ccc21.
What is the InChIKey of 3-[1-butyl-5-(dimethylsulfamoyl)benzimidazol-2-yl]-N-(4-fluorophenyl)propanamide?
The InChIKey is OJXXTIJSTAEHNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O3S/c1-4-5-14-27-20-11-10-18(31(29,30)26(2)3)15-19(20)25-21(27)12-13-22(28)24-17-8-6-16(23)7-9-17/h6-11,15H,4-5,12-14H2,1-3H3,(H,24,28).
What are the key properties of 3-[1-butyl-5-(dimethylsulfamoyl)benzimidazol-2-yl]-N-(4-fluorophenyl)propanamide?
3-[1-butyl-5-(dimethylsulfamoyl)benzimidazol-2-yl]-N-(4-fluorophenyl)propanamide has a molecular weight of 446.55 g/mol, XLogP of 3.80, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-butyl-5-(dimethylsulfamoyl)benzimidazol-2-yl]-N-(4-fluorophenyl)propanamide is sourced from PubChem (CID 40601283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).