2-[(2,5-difluorophenyl)sulfonyl-methylamino]-5-fluorobenzoic acid

C14H10F3NO4S — CID 167809373

IUPAC2-[(2,5-difluorophenyl)sulfonyl-methylamino]-5-fluorobenzoic acid
SMILESCN(c1ccc(F)cc1C(=O)O)S(=O)(=O)c1cc(F)ccc1F
InChIInChI=1S/C14H10F3NO4S/c1-18(12-5-3-8(15)6-10(12)14(19)20)23(21,22)13-7-9(16)2-4-11(13)17/h2-7H,1H3,(H,19,20)
InChIKeyAVROILZIPRIMNI-UHFFFAOYSA-N
MW345.30 g/mol
LogP2.63
Rot. Bonds4

About 2-[(2,5-difluorophenyl)sulfonyl-methylamino]-5-fluorobenzoic acid

2-[(2,5-difluorophenyl)sulfonyl-methylamino]-5-fluorobenzoic acid (PubChem CID 167809373) has the molecular formula C14H10F3NO4S and a molecular weight of 345.30 g/mol. Its IUPAC name is 2-[(2,5-difluorophenyl)sulfonyl-methylamino]-5-fluorobenzoic acid.

Molecular Properties

Compound Name2-[(2,5-difluorophenyl)sulfonyl-methylamino]-5-fluorobenzoic acid
PubChem CID167809373
Molecular FormulaC14H10F3NO4S
Molecular Weight345.30 g/mol
Exact Mass345.03
IUPAC Name2-[(2,5-difluorophenyl)sulfonyl-methylamino]-5-fluorobenzoic acid
SMILESCN(c1ccc(F)cc1C(=O)O)S(=O)(=O)c1cc(F)ccc1F
InChIInChI=1S/C14H10F3NO4S/c1-18(12-5-3-8(15)6-10(12)14(19)20)23(21,22)13-7-9(16)2-4-11(13)17/h2-7H,1H3,(H,19,20)
InChIKeyAVROILZIPRIMNI-UHFFFAOYSA-N
XLogP2.63
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.30
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,5-difluoro-N-methyl-N-(2-phenylphenyl)benzenesulfonamide
CID 60589332
2-[(2-fluorophenyl)sulfonyl-methylamino]benzoic acid
CID 16773334
2,4-difluoro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoic acid
CID 51099020
2-(diethylamino)-5-[(2,5-difluorophenyl)sulfonylamino]benzoic acid
CID 50766693
4-fluoro-2-[methyl(pyridin-4-yl)sulfamoyl]benzoic acid
CID 106934695
2-[ethyl(ethylsulfonyl)amino]-5-fluorobenzoic acid
CID 165485905
2-bromo-3-(dimethylsulfamoyl)-5-fluorobenzoic acid
CID 16776316
4-fluoro-2-methylsulfonylbenzoic acid
CID 54524852
3-(dimethylsulfamoyl)-4-fluorobenzoic acid
CID 11118373
4-chloro-2-fluoro-5-[(2-fluorophenyl)-methylsulfamoyl]benzoic acid
CID 154747396
4-fluoro-2-[(2-hydroxy-2-methylpropyl)-methylsulfamoyl]benzoic acid
CID 102919575
5-[(2,4-dimethylphenyl)-methylsulfamoyl]-2-fluorobenzoic acid
CID 71890309

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-difluorophenyl)sulfonyl-methylamino]-5-fluorobenzoic acid?
The IUPAC name of 2-[(2,5-difluorophenyl)sulfonyl-methylamino]-5-fluorobenzoic acid (CID 167809373) is 2-[(2,5-difluorophenyl)sulfonyl-methylamino]-5-fluorobenzoic acid.
What is the SMILES notation for 2-[(2,5-difluorophenyl)sulfonyl-methylamino]-5-fluorobenzoic acid?
The canonical SMILES for 2-[(2,5-difluorophenyl)sulfonyl-methylamino]-5-fluorobenzoic acid is CN(c1ccc(F)cc1C(=O)O)S(=O)(=O)c1cc(F)ccc1F.
What is the InChIKey of 2-[(2,5-difluorophenyl)sulfonyl-methylamino]-5-fluorobenzoic acid?
The InChIKey is AVROILZIPRIMNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3NO4S/c1-18(12-5-3-8(15)6-10(12)14(19)20)23(21,22)13-7-9(16)2-4-11(13)17/h2-7H,1H3,(H,19,20).
What are the key properties of 2-[(2,5-difluorophenyl)sulfonyl-methylamino]-5-fluorobenzoic acid?
2-[(2,5-difluorophenyl)sulfonyl-methylamino]-5-fluorobenzoic acid has a molecular weight of 345.30 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-difluorophenyl)sulfonyl-methylamino]-5-fluorobenzoic acid is sourced from PubChem (CID 167809373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).