[1-(difluoromethyl)benzimidazol-2-yl]methyl 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate

C20H20F2N4O5S — CID 16625230

IUPAC[1-(difluoromethyl)benzimidazol-2-yl]methyl 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate
SMILESCC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)OCc2nc3ccccc3n2C(F)F)cc1
InChIInChI=1S/C20H20F2N4O5S/c1-13(27)23-14-7-9-15(10-8-14)32(29,30)25(2)11-19(28)31-12-18-24-16-5-3-4-6-17(16)26(18)20(21)22/h3-10,20H,11-12H2,1-2H3,(H,23,27)
InChIKeyIXIYFNILYZNXOB-UHFFFAOYSA-N
MW466.47 g/mol
LogP2.75
Rot. Bonds8

About [1-(difluoromethyl)benzimidazol-2-yl]methyl 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate

[1-(difluoromethyl)benzimidazol-2-yl]methyl 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate (PubChem CID 16625230) has the molecular formula C20H20F2N4O5S and a molecular weight of 466.47 g/mol. Its IUPAC name is [1-(difluoromethyl)benzimidazol-2-yl]methyl 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate.

Molecular Properties

Compound Name[1-(difluoromethyl)benzimidazol-2-yl]methyl 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate
PubChem CID16625230
Molecular FormulaC20H20F2N4O5S
Molecular Weight466.47 g/mol
Exact Mass466.11
IUPAC Name[1-(difluoromethyl)benzimidazol-2-yl]methyl 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate
SMILESCC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)OCc2nc3ccccc3n2C(F)F)cc1
InChIInChI=1S/C20H20F2N4O5S/c1-13(27)23-14-7-9-15(10-8-14)32(29,30)25(2)11-19(28)31-12-18-24-16-5-3-4-6-17(16)26(18)20(21)22/h3-10,20H,11-12H2,1-2H3,(H,23,27)
InChIKeyIXIYFNILYZNXOB-UHFFFAOYSA-N
XLogP2.75
TPSA110.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.47
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[1-(difluoromethyl)benzimidazol-2-yl]methyl 4-[methyl(phenyl)sulfamoyl]benzoate
CID 16624937
[1-(difluoromethyl)benzimidazol-2-yl]methyl 2-(4-methoxyphenyl)acetate
CID 16624713
(4-cyanophenyl)methyl 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate
CID 7870968
[1-(difluoromethyl)benzimidazol-2-yl]methyl 2-[(3,4-dichlorobenzoyl)amino]acetate
CID 16625060
[1-(difluoromethyl)benzimidazol-2-yl]methyl (E)-3-(4-sulfamoylphenyl)prop-2-enoate
CID 18207926
[1-(difluoromethyl)benzimidazol-2-yl]methyl 2-fluoro-5-sulfamoylbenzoate
CID 18271109
2-O-[[1-(difluoromethyl)benzimidazol-2-yl]methyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 16625318
[1-(difluoromethyl)benzimidazol-2-yl]methyl 4-propan-2-ylbenzoate
CID 16624687
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate
CID 2417858
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate
CID 135466210
[1-(difluoromethyl)benzimidazol-2-yl]methyl 4-propan-2-yloxybenzoate
CID 16610071
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate
CID 2475617

Frequently Asked Questions

What is the IUPAC name of [1-(difluoromethyl)benzimidazol-2-yl]methyl 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate?
The IUPAC name of [1-(difluoromethyl)benzimidazol-2-yl]methyl 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate (CID 16625230) is [1-(difluoromethyl)benzimidazol-2-yl]methyl 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate.
What is the SMILES notation for [1-(difluoromethyl)benzimidazol-2-yl]methyl 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate?
The canonical SMILES for [1-(difluoromethyl)benzimidazol-2-yl]methyl 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate is CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)OCc2nc3ccccc3n2C(F)F)cc1.
What is the InChIKey of [1-(difluoromethyl)benzimidazol-2-yl]methyl 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate?
The InChIKey is IXIYFNILYZNXOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N4O5S/c1-13(27)23-14-7-9-15(10-8-14)32(29,30)25(2)11-19(28)31-12-18-24-16-5-3-4-6-17(16)26(18)20(21)22/h3-10,20H,11-12H2,1-2H3,(H,23,27).
What are the key properties of [1-(difluoromethyl)benzimidazol-2-yl]methyl 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate?
[1-(difluoromethyl)benzimidazol-2-yl]methyl 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate has a molecular weight of 466.47 g/mol, XLogP of 2.75, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(difluoromethyl)benzimidazol-2-yl]methyl 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate is sourced from PubChem (CID 16625230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).