3,4-difluoro-5-[methyl-[2-(methylamino)-2-oxoethyl]sulfamoyl]benzoic acid

C11H12F2N2O5S — CID 105112021

IUPAC3,4-difluoro-5-[methyl-[2-(methylamino)-2-oxoethyl]sulfamoyl]benzoic acid
SMILESCNC(=O)CN(C)S(=O)(=O)c1cc(C(=O)O)cc(F)c1F
InChIInChI=1S/C11H12F2N2O5S/c1-14-9(16)5-15(2)21(19,20)8-4-6(11(17)18)3-7(12)10(8)13/h3-4H,5H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyYDJXYRCUFCQALI-UHFFFAOYSA-N
MW322.29 g/mol
LogP0.03
Rot. Bonds5

About 3,4-difluoro-5-[methyl-[2-(methylamino)-2-oxoethyl]sulfamoyl]benzoic acid

3,4-difluoro-5-[methyl-[2-(methylamino)-2-oxoethyl]sulfamoyl]benzoic acid (PubChem CID 105112021) has the molecular formula C11H12F2N2O5S and a molecular weight of 322.29 g/mol. Its IUPAC name is 3,4-difluoro-5-[methyl-[2-(methylamino)-2-oxoethyl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name3,4-difluoro-5-[methyl-[2-(methylamino)-2-oxoethyl]sulfamoyl]benzoic acid
PubChem CID105112021
Molecular FormulaC11H12F2N2O5S
Molecular Weight322.29 g/mol
Exact Mass322.04
IUPAC Name3,4-difluoro-5-[methyl-[2-(methylamino)-2-oxoethyl]sulfamoyl]benzoic acid
SMILESCNC(=O)CN(C)S(=O)(=O)c1cc(C(=O)O)cc(F)c1F
InChIInChI=1S/C11H12F2N2O5S/c1-14-9(16)5-15(2)21(19,20)8-4-6(11(17)18)3-7(12)10(8)13/h3-4H,5H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyYDJXYRCUFCQALI-UHFFFAOYSA-N
XLogP0.03
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.29
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-cyanoethyl(methyl)sulfamoyl]-4,5-difluorobenzoic acid
CID 105111550
4-methoxy-3-[methyl-[2-(methylamino)-2-oxoethyl]sulfamoyl]benzoic acid
CID 43215464
4-fluoro-2-[methyl-[2-(methylamino)-2-oxoethyl]sulfamoyl]benzoic acid
CID 102919424
3,4-difluoro-5-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]benzoic acid
CID 104656561
3,4-difluoro-5-(methylsulfamoyl)benzoic acid
CID 105111222
2-[(2-fluoro-4,5-dimethoxyphenyl)sulfonyl-methylamino]-N-methylacetamide
CID 35310374
3-fluoro-5-[2-hydroxyethyl(methyl)sulfamoyl]-4-methylbenzoic acid
CID 54876179
3-fluoro-4-methyl-5-[methyl(pentyl)sulfamoyl]benzoic acid
CID 43510508
3-fluoro-4-[methyl-[2-(methylamino)ethyl]sulfamoyl]benzoic acid
CID 79187649
2,4-dichloro-5-[methyl-[2-(methylamino)-2-oxoethyl]sulfamoyl]benzoic acid
CID 43215462
3,4-difluoro-5-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]benzoic acid
CID 105115292
2-[(3-amino-5-fluoro-4-methylphenyl)sulfonyl-methylamino]-N-methylacetamide
CID 116791482

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-5-[methyl-[2-(methylamino)-2-oxoethyl]sulfamoyl]benzoic acid?
The IUPAC name of 3,4-difluoro-5-[methyl-[2-(methylamino)-2-oxoethyl]sulfamoyl]benzoic acid (CID 105112021) is 3,4-difluoro-5-[methyl-[2-(methylamino)-2-oxoethyl]sulfamoyl]benzoic acid.
What is the SMILES notation for 3,4-difluoro-5-[methyl-[2-(methylamino)-2-oxoethyl]sulfamoyl]benzoic acid?
The canonical SMILES for 3,4-difluoro-5-[methyl-[2-(methylamino)-2-oxoethyl]sulfamoyl]benzoic acid is CNC(=O)CN(C)S(=O)(=O)c1cc(C(=O)O)cc(F)c1F.
What is the InChIKey of 3,4-difluoro-5-[methyl-[2-(methylamino)-2-oxoethyl]sulfamoyl]benzoic acid?
The InChIKey is YDJXYRCUFCQALI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2N2O5S/c1-14-9(16)5-15(2)21(19,20)8-4-6(11(17)18)3-7(12)10(8)13/h3-4H,5H2,1-2H3,(H,14,16)(H,17,18).
What are the key properties of 3,4-difluoro-5-[methyl-[2-(methylamino)-2-oxoethyl]sulfamoyl]benzoic acid?
3,4-difluoro-5-[methyl-[2-(methylamino)-2-oxoethyl]sulfamoyl]benzoic acid has a molecular weight of 322.29 g/mol, XLogP of 0.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-5-[methyl-[2-(methylamino)-2-oxoethyl]sulfamoyl]benzoic acid is sourced from PubChem (CID 105112021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).