2-cyclobutyl-1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]benzimidazole-5-carboxamide

C29H27F2N3O5S — CID 130277874

IUPAC2-cyclobutyl-1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]benzimidazole-5-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)nc(C2CCC2)n3Cc2cccc3c2OC(F)(F)O3)cc1
InChIInChI=1S/C29H27F2N3O5S/c1-2-40(36,37)22-12-9-18(10-13-22)16-32-28(35)20-11-14-24-23(15-20)33-27(19-5-3-6-19)34(24)17-21-7-4-8-25-26(21)39-29(30,31)38-25/h4,7-15,19H,2-3,5-6,16-17H2,1H3,(H,32,35)
InChIKeyZVELMABEKBEGFX-UHFFFAOYSA-N
MW567.61 g/mol
LogP5.40
Rot. Bonds8

About 2-cyclobutyl-1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]benzimidazole-5-carboxamide

2-cyclobutyl-1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]benzimidazole-5-carboxamide (PubChem CID 130277874) has the molecular formula C29H27F2N3O5S and a molecular weight of 567.61 g/mol. Its IUPAC name is 2-cyclobutyl-1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-cyclobutyl-1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]benzimidazole-5-carboxamide
PubChem CID130277874
Molecular FormulaC29H27F2N3O5S
Molecular Weight567.61 g/mol
Exact Mass567.16
IUPAC Name2-cyclobutyl-1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]benzimidazole-5-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)nc(C2CCC2)n3Cc2cccc3c2OC(F)(F)O3)cc1
InChIInChI=1S/C29H27F2N3O5S/c1-2-40(36,37)22-12-9-18(10-13-22)16-32-28(35)20-11-14-24-23(15-20)33-27(19-5-3-6-19)34(24)17-21-7-4-8-25-26(21)39-29(30,31)38-25/h4,7-15,19H,2-3,5-6,16-17H2,1H3,(H,32,35)
InChIKeyZVELMABEKBEGFX-UHFFFAOYSA-N
XLogP5.40
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.61
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-cyclobutyl-1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]benzimidazole-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 2-cyclobutyl-1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]benzimidazole-5-carboxamide?
The IUPAC name of 2-cyclobutyl-1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]benzimidazole-5-carboxamide (CID 130277874) is 2-cyclobutyl-1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]benzimidazole-5-carboxamide.
What is the SMILES notation for 2-cyclobutyl-1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]benzimidazole-5-carboxamide?
The canonical SMILES for 2-cyclobutyl-1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]benzimidazole-5-carboxamide is CCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)nc(C2CCC2)n3Cc2cccc3c2OC(F)(F)O3)cc1.
What is the InChIKey of 2-cyclobutyl-1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]benzimidazole-5-carboxamide?
The InChIKey is ZVELMABEKBEGFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F2N3O5S/c1-2-40(36,37)22-12-9-18(10-13-22)16-32-28(35)20-11-14-24-23(15-20)33-27(19-5-3-6-19)34(24)17-21-7-4-8-25-26(21)39-29(30,31)38-25/h4,7-15,19H,2-3,5-6,16-17H2,1H3,(H,32,35).
What are the key properties of 2-cyclobutyl-1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]benzimidazole-5-carboxamide?
2-cyclobutyl-1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]benzimidazole-5-carboxamide has a molecular weight of 567.61 g/mol, XLogP of 5.40, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclobutyl-1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 130277874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).