[1-(difluoromethyl)benzimidazol-2-yl]methyl 2-fluoro-5-sulfamoylbenzoate

C16H12F3N3O4S — CID 18271109

IUPAC[1-(difluoromethyl)benzimidazol-2-yl]methyl 2-fluoro-5-sulfamoylbenzoate
SMILESNS(=O)(=O)c1ccc(F)c(C(=O)OCc2nc3ccccc3n2C(F)F)c1
InChIInChI=1S/C16H12F3N3O4S/c17-11-6-5-9(27(20,24)25)7-10(11)15(23)26-8-14-21-12-3-1-2-4-13(12)22(14)16(18)19/h1-7,16H,8H2,(H2,20,24,25)
InChIKeyVDJDITDYWXNDLG-UHFFFAOYSA-N
MW399.35 g/mol
LogP2.57
Rot. Bonds5

About [1-(difluoromethyl)benzimidazol-2-yl]methyl 2-fluoro-5-sulfamoylbenzoate

[1-(difluoromethyl)benzimidazol-2-yl]methyl 2-fluoro-5-sulfamoylbenzoate (PubChem CID 18271109) has the molecular formula C16H12F3N3O4S and a molecular weight of 399.35 g/mol. Its IUPAC name is [1-(difluoromethyl)benzimidazol-2-yl]methyl 2-fluoro-5-sulfamoylbenzoate.

Molecular Properties

Compound Name[1-(difluoromethyl)benzimidazol-2-yl]methyl 2-fluoro-5-sulfamoylbenzoate
PubChem CID18271109
Molecular FormulaC16H12F3N3O4S
Molecular Weight399.35 g/mol
Exact Mass399.05
IUPAC Name[1-(difluoromethyl)benzimidazol-2-yl]methyl 2-fluoro-5-sulfamoylbenzoate
SMILESNS(=O)(=O)c1ccc(F)c(C(=O)OCc2nc3ccccc3n2C(F)F)c1
InChIInChI=1S/C16H12F3N3O4S/c17-11-6-5-9(27(20,24)25)7-10(11)15(23)26-8-14-21-12-3-1-2-4-13(12)22(14)16(18)19/h1-7,16H,8H2,(H2,20,24,25)
InChIKeyVDJDITDYWXNDLG-UHFFFAOYSA-N
XLogP2.57
TPSA104.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.35
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [1-(difluoromethyl)benzimidazol-2-yl]methyl 2-fluoro-5-sulfamoylbenzoate with MolForge

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

Launch Full Analysis

Related Compounds

Ethyl 4-{[2-(1-piperidinylmethyl)-1H-benzimidazol-1-yl]sulfonyl}benzoate
CID 646101
3-[4-(1-Methylbenzimidazol-2-yl)piperazin-1-yl]sulfonylbenzoic acid
CID 72188910
Methyl 4-[(2-butyl-5-fluorobenzimidazol-1-yl)methyl]benzoate
CID 15129915
Methyl 2-butyl-3-[[2-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]sulfonylphenyl]methyl]benzimidazole-4-carboxylate
CID 44212595
[1-(4-Fluorophenyl)-2-(1-methylbenzimidazol-2-yl)ethenyl] 4-fluorobenzoate
CID 2892569
Ethyl 4-[4-(benzimidazol-1-ylmethyl)piperazin-1-yl]sulfonylbenzoate
CID 2426683
[6-Chloro-1-(2-hydroxyethyl)benzimidazol-2-yl]methyl 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 4832675
[5-(Dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl benzoate
CID 16281311
methyl 4-((3-(1H-benzo[d]imidazol-2-yl)azetidin-1-yl)sulfonyl)benzoate
CID 52417266
methyl (4S)-4-(benzenesulfonamidomethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxylate
CID 75410933
Benzoic acid, 2-(1H-benzimidazol-1-ylthio)-, ethyl ester
CID 10334854
alpha-(1-Methyl-2-benzimidazolyl)benzyl benzoate
CID 13147436

Frequently Asked Questions

What is the IUPAC name of [1-(difluoromethyl)benzimidazol-2-yl]methyl 2-fluoro-5-sulfamoylbenzoate?
The IUPAC name of [1-(difluoromethyl)benzimidazol-2-yl]methyl 2-fluoro-5-sulfamoylbenzoate (CID 18271109) is [1-(difluoromethyl)benzimidazol-2-yl]methyl 2-fluoro-5-sulfamoylbenzoate.
What is the SMILES notation for [1-(difluoromethyl)benzimidazol-2-yl]methyl 2-fluoro-5-sulfamoylbenzoate?
The canonical SMILES for [1-(difluoromethyl)benzimidazol-2-yl]methyl 2-fluoro-5-sulfamoylbenzoate is NS(=O)(=O)c1ccc(F)c(C(=O)OCc2nc3ccccc3n2C(F)F)c1.
What is the InChIKey of [1-(difluoromethyl)benzimidazol-2-yl]methyl 2-fluoro-5-sulfamoylbenzoate?
The InChIKey is VDJDITDYWXNDLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3O4S/c17-11-6-5-9(27(20,24)25)7-10(11)15(23)26-8-14-21-12-3-1-2-4-13(12)22(14)16(18)19/h1-7,16H,8H2,(H2,20,24,25).
What are the key properties of [1-(difluoromethyl)benzimidazol-2-yl]methyl 2-fluoro-5-sulfamoylbenzoate?
[1-(difluoromethyl)benzimidazol-2-yl]methyl 2-fluoro-5-sulfamoylbenzoate has a molecular weight of 399.35 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(difluoromethyl)benzimidazol-2-yl]methyl 2-fluoro-5-sulfamoylbenzoate is sourced from PubChem (CID 18271109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).