[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

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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).