3-[2-cyanoethyl(methyl)sulfamoyl]-4,5-difluorobenzoic acid

C11H10F2N2O4S — CID 105111550

IUPAC3-[2-cyanoethyl(methyl)sulfamoyl]-4,5-difluorobenzoic acid
SMILESCN(CCC#N)S(=O)(=O)c1cc(C(=O)O)cc(F)c1F
InChIInChI=1S/C11H10F2N2O4S/c1-15(4-2-3-14)20(18,19)9-6-7(11(16)17)5-8(12)10(9)13/h5-6H,2,4H2,1H3,(H,16,17)
InChIKeyAGKIQINWTQAFCB-UHFFFAOYSA-N
MW304.27 g/mol
LogP1.20
Rot. Bonds5

About 3-[2-cyanoethyl(methyl)sulfamoyl]-4,5-difluorobenzoic acid

3-[2-cyanoethyl(methyl)sulfamoyl]-4,5-difluorobenzoic acid (PubChem CID 105111550) has the molecular formula C11H10F2N2O4S and a molecular weight of 304.27 g/mol. Its IUPAC name is 3-[2-cyanoethyl(methyl)sulfamoyl]-4,5-difluorobenzoic acid.

Molecular Properties

Compound Name3-[2-cyanoethyl(methyl)sulfamoyl]-4,5-difluorobenzoic acid
PubChem CID105111550
Molecular FormulaC11H10F2N2O4S
Molecular Weight304.27 g/mol
Exact Mass304.03
IUPAC Name3-[2-cyanoethyl(methyl)sulfamoyl]-4,5-difluorobenzoic acid
SMILESCN(CCC#N)S(=O)(=O)c1cc(C(=O)O)cc(F)c1F
InChIInChI=1S/C11H10F2N2O4S/c1-15(4-2-3-14)20(18,19)9-6-7(11(16)17)5-8(12)10(9)13/h5-6H,2,4H2,1H3,(H,16,17)
InChIKeyAGKIQINWTQAFCB-UHFFFAOYSA-N
XLogP1.20
TPSA98.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.27
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3,4-difluoro-5-[methyl-[2-(methylamino)-2-oxoethyl]sulfamoyl]benzoic acid
CID 105112021
3-fluoro-5-[2-hydroxyethyl(methyl)sulfamoyl]-4-methylbenzoic acid
CID 54876179
3-fluoro-4-methyl-5-[methyl(pentyl)sulfamoyl]benzoic acid
CID 43510508
3,4-difluoro-5-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]benzoic acid
CID 104656561
3-[2-cyanoethyl(methyl)sulfamoyl]thiophene-2-carboxylic acid
CID 43089813
3-(cyanosulfamoyl)-4,5-difluorobenzoic acid
CID 105114915
3-fluoro-4-[methyl-[2-(methylamino)ethyl]sulfamoyl]benzoic acid
CID 79187649
3,4-difluoro-5-pent-3-ynylsulfonylbenzoic acid
CID 105116544
3-[2-(diethylamino)ethylsulfonyl]-4,5-difluorobenzoic acid
CID 105116158
3,4-difluoro-5-(methylsulfamoyl)benzoic acid
CID 105111222
3-fluoro-5-[3-methoxypropyl(methyl)sulfamoyl]-4-methylbenzoic acid
CID 63008006
5-amino-N-(2-cyanoethyl)-2,3-difluoro-N-propan-2-ylbenzenesulfonamide
CID 65020986

Frequently Asked Questions

What is the IUPAC name of 3-[2-cyanoethyl(methyl)sulfamoyl]-4,5-difluorobenzoic acid?
The IUPAC name of 3-[2-cyanoethyl(methyl)sulfamoyl]-4,5-difluorobenzoic acid (CID 105111550) is 3-[2-cyanoethyl(methyl)sulfamoyl]-4,5-difluorobenzoic acid.
What is the SMILES notation for 3-[2-cyanoethyl(methyl)sulfamoyl]-4,5-difluorobenzoic acid?
The canonical SMILES for 3-[2-cyanoethyl(methyl)sulfamoyl]-4,5-difluorobenzoic acid is CN(CCC#N)S(=O)(=O)c1cc(C(=O)O)cc(F)c1F.
What is the InChIKey of 3-[2-cyanoethyl(methyl)sulfamoyl]-4,5-difluorobenzoic acid?
The InChIKey is AGKIQINWTQAFCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F2N2O4S/c1-15(4-2-3-14)20(18,19)9-6-7(11(16)17)5-8(12)10(9)13/h5-6H,2,4H2,1H3,(H,16,17).
What are the key properties of 3-[2-cyanoethyl(methyl)sulfamoyl]-4,5-difluorobenzoic acid?
3-[2-cyanoethyl(methyl)sulfamoyl]-4,5-difluorobenzoic acid has a molecular weight of 304.27 g/mol, XLogP of 1.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-cyanoethyl(methyl)sulfamoyl]-4,5-difluorobenzoic acid is sourced from PubChem (CID 105111550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).