2,6-difluoro-3-[3-(methylamino)propylsulfamoyl]benzoic acid

C11H14F2N2O4S — CID 61404116

IUPAC2,6-difluoro-3-[3-(methylamino)propylsulfamoyl]benzoic acid
SMILESCNCCCNS(=O)(=O)c1ccc(F)c(C(=O)O)c1F
InChIInChI=1S/C11H14F2N2O4S/c1-14-5-2-6-15-20(18,19)8-4-3-7(12)9(10(8)13)11(16)17/h3-4,14-15H,2,5-6H2,1H3,(H,16,17)
InChIKeyQGDWEQYJUOPKJT-UHFFFAOYSA-N
MW308.31 g/mol
LogP0.55
Rot. Bonds7

About 2,6-difluoro-3-[3-(methylamino)propylsulfamoyl]benzoic acid

2,6-difluoro-3-[3-(methylamino)propylsulfamoyl]benzoic acid (PubChem CID 61404116) has the molecular formula C11H14F2N2O4S and a molecular weight of 308.31 g/mol. Its IUPAC name is 2,6-difluoro-3-[3-(methylamino)propylsulfamoyl]benzoic acid.

Molecular Properties

Compound Name2,6-difluoro-3-[3-(methylamino)propylsulfamoyl]benzoic acid
PubChem CID61404116
Molecular FormulaC11H14F2N2O4S
Molecular Weight308.31 g/mol
Exact Mass308.06
IUPAC Name2,6-difluoro-3-[3-(methylamino)propylsulfamoyl]benzoic acid
SMILESCNCCCNS(=O)(=O)c1ccc(F)c(C(=O)O)c1F
InChIInChI=1S/C11H14F2N2O4S/c1-14-5-2-6-15-20(18,19)8-4-3-7(12)9(10(8)13)11(16)17/h3-4,14-15H,2,5-6H2,1H3,(H,16,17)
InChIKeyQGDWEQYJUOPKJT-UHFFFAOYSA-N
XLogP0.55
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.31
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,6-difluoro-3-(3-phenylmethoxypropylsulfamoyl)benzoic acid
CID 122198788
2,6-difluoro-3-(prop-2-enylsulfamoyl)benzoic acid
CID 30054012
2,4-difluoro-N-[3-(methylamino)propyl]benzenesulfonamide
CID 43602835
3-(2,2-dimethylpropanoyl)-2,4-difluoro-N-methylbenzenesulfonamide
CID 58961149
2,6-difluoro-3-(hexan-2-ylsulfamoyl)benzoic acid
CID 62199651
2,6-difluoro-3-(thiophen-2-ylmethylsulfamoyl)benzoic acid
CID 43363772
2,6-difluoro-3-[(2-methoxyphenyl)methylsulfamoyl]benzoic acid
CID 4609431
4-bromo-2-fluoro-N-[3-(methylamino)propyl]benzenesulfonamide;hydrochloride
CID 120707308
2,6-difluoro-3-(1,3-thiazol-2-ylmethylsulfamoyl)benzoic acid
CID 61285438
3-chlorosulfonyl-2,6-difluorobenzoic acid
CID 3304796
2-fluoro-4,5-dimethoxy-N-[3-(methylamino)propyl]benzenesulfonamide
CID 43605994
2,3,4-trifluoro-N-(5-hydroxypentyl)benzenesulfonamide
CID 107319503

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-3-[3-(methylamino)propylsulfamoyl]benzoic acid?
The IUPAC name of 2,6-difluoro-3-[3-(methylamino)propylsulfamoyl]benzoic acid (CID 61404116) is 2,6-difluoro-3-[3-(methylamino)propylsulfamoyl]benzoic acid.
What is the SMILES notation for 2,6-difluoro-3-[3-(methylamino)propylsulfamoyl]benzoic acid?
The canonical SMILES for 2,6-difluoro-3-[3-(methylamino)propylsulfamoyl]benzoic acid is CNCCCNS(=O)(=O)c1ccc(F)c(C(=O)O)c1F.
What is the InChIKey of 2,6-difluoro-3-[3-(methylamino)propylsulfamoyl]benzoic acid?
The InChIKey is QGDWEQYJUOPKJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F2N2O4S/c1-14-5-2-6-15-20(18,19)8-4-3-7(12)9(10(8)13)11(16)17/h3-4,14-15H,2,5-6H2,1H3,(H,16,17).
What are the key properties of 2,6-difluoro-3-[3-(methylamino)propylsulfamoyl]benzoic acid?
2,6-difluoro-3-[3-(methylamino)propylsulfamoyl]benzoic acid has a molecular weight of 308.31 g/mol, XLogP of 0.55, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-3-[3-(methylamino)propylsulfamoyl]benzoic acid is sourced from PubChem (CID 61404116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).