3-amino-4-(2,2-difluoroethylsulfamoyl)benzoic acid

C9H10F2N2O4S — CID 113303512

IUPAC3-amino-4-(2,2-difluoroethylsulfamoyl)benzoic acid
SMILESNc1cc(C(=O)O)ccc1S(=O)(=O)NCC(F)F
InChIInChI=1S/C9H10F2N2O4S/c10-8(11)4-13-18(16,17)7-2-1-5(9(14)15)3-6(7)12/h1-3,8,13H,4,12H2,(H,14,15)
InChIKeyCGGAWVIKSQGSFG-UHFFFAOYSA-N
MW280.25 g/mol
LogP0.51
Rot. Bonds5

About 3-amino-4-(2,2-difluoroethylsulfamoyl)benzoic acid

3-amino-4-(2,2-difluoroethylsulfamoyl)benzoic acid (PubChem CID 113303512) has the molecular formula C9H10F2N2O4S and a molecular weight of 280.25 g/mol. Its IUPAC name is 3-amino-4-(2,2-difluoroethylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name3-amino-4-(2,2-difluoroethylsulfamoyl)benzoic acid
PubChem CID113303512
Molecular FormulaC9H10F2N2O4S
Molecular Weight280.25 g/mol
Exact Mass280.03
IUPAC Name3-amino-4-(2,2-difluoroethylsulfamoyl)benzoic acid
SMILESNc1cc(C(=O)O)ccc1S(=O)(=O)NCC(F)F
InChIInChI=1S/C9H10F2N2O4S/c10-8(11)4-13-18(16,17)7-2-1-5(9(14)15)3-6(7)12/h1-3,8,13H,4,12H2,(H,14,15)
InChIKeyCGGAWVIKSQGSFG-UHFFFAOYSA-N
XLogP0.51
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.25
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-(2,2-difluoroethylsulfamoyl)-4-fluorobenzoic acid
CID 113303553
3-amino-4-(2-methoxypropylsulfamoyl)benzoic acid
CID 102694397
2-amino-4-chloro-N-(2,2-difluoroethyl)benzenesulfonamide
CID 115405321
3-amino-4-[(2-methoxy-2-methylpropyl)sulfamoyl]benzoic acid
CID 104758551
3-amino-4-(cyclopropylsulfamoyl)benzoic acid
CID 81471410
3-amino-4-[[(2R)-2-hydroxypropyl]sulfamoyl]benzamide
CID 107213320
3-amino-4-(4-methoxybutylsulfamoyl)benzoic acid
CID 81470981
3-amino-4-[(1-hydroxycyclopentyl)methylsulfamoyl]benzoic acid
CID 81457711
3-amino-4-(2-prop-2-enylsulfanylethylsulfamoyl)benzoic acid
CID 106425421
3-amino-4-[[2-(cyclopropylamino)-2-oxoethyl]sulfamoyl]benzoic acid
CID 81466367
3-amino-4-[(3-hydroxy-2,3-dimethylbutan-2-yl)sulfamoyl]benzoic acid
CID 106181236
3-amino-4-[(4-bromophenyl)sulfamoyl]benzoic acid
CID 81452961

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(2,2-difluoroethylsulfamoyl)benzoic acid?
The IUPAC name of 3-amino-4-(2,2-difluoroethylsulfamoyl)benzoic acid (CID 113303512) is 3-amino-4-(2,2-difluoroethylsulfamoyl)benzoic acid.
What is the SMILES notation for 3-amino-4-(2,2-difluoroethylsulfamoyl)benzoic acid?
The canonical SMILES for 3-amino-4-(2,2-difluoroethylsulfamoyl)benzoic acid is Nc1cc(C(=O)O)ccc1S(=O)(=O)NCC(F)F.
What is the InChIKey of 3-amino-4-(2,2-difluoroethylsulfamoyl)benzoic acid?
The InChIKey is CGGAWVIKSQGSFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F2N2O4S/c10-8(11)4-13-18(16,17)7-2-1-5(9(14)15)3-6(7)12/h1-3,8,13H,4,12H2,(H,14,15).
What are the key properties of 3-amino-4-(2,2-difluoroethylsulfamoyl)benzoic acid?
3-amino-4-(2,2-difluoroethylsulfamoyl)benzoic acid has a molecular weight of 280.25 g/mol, XLogP of 0.51, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(2,2-difluoroethylsulfamoyl)benzoic acid is sourced from PubChem (CID 113303512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).