2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]amino]benzoic acid

C21H17FN2O5S — CID 1338753

IUPAC2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]amino]benzoic acid
SMILESO=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1)Nc1ccccc1C(=O)O
InChIInChI=1S/C21H17FN2O5S/c22-15-10-12-16(13-11-15)24(30(28,29)17-6-2-1-3-7-17)14-20(25)23-19-9-5-4-8-18(19)21(26)27/h1-13H,14H2,(H,23,25)(H,26,27)
InChIKeyWBSYGWSLBXQJQX-UHFFFAOYSA-N
MW428.44 g/mol
LogP3.36
Rot. Bonds7

About 2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]amino]benzoic acid

2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]amino]benzoic acid (PubChem CID 1338753) has the molecular formula C21H17FN2O5S and a molecular weight of 428.44 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]amino]benzoic acid
PubChem CID1338753
Molecular FormulaC21H17FN2O5S
Molecular Weight428.44 g/mol
Exact Mass428.08
IUPAC Name2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]amino]benzoic acid
SMILESO=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1)Nc1ccccc1C(=O)O
InChIInChI=1S/C21H17FN2O5S/c22-15-10-12-16(13-11-15)24(30(28,29)17-6-2-1-3-7-17)14-20(25)23-19-9-5-4-8-18(19)21(26)27/h1-13H,14H2,(H,23,25)(H,26,27)
InChIKeyWBSYGWSLBXQJQX-UHFFFAOYSA-N
XLogP3.36
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(((3-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)phenyl)carbonyl)amino)benzoic acid
CID 24941254
2-(((4-Bromo-3-(diethylsulfamoyl)phenyl)carbonyl)amino)benzoic acid
CID 1121782
3-[Benzyl(phenyl)sulfamoyl]benzoic acid
CID 2389222
Anthranilic Acid Sulfonamide, 14a
CID 11669769
2-(3,5-Dimethylpiperidino)-5-[(phenylsulfonyl)amino]benzoic acid
CID 2804709
Anthranilic acid deriv., 3
CID 25263359
Anthranilic acid deriv., 6
CID 25263362
Anthranilic acid deriv., 7
CID 25263363
4-[[3-[(3-Boronophenyl)sulfamoyl]phenyl]carbamoyl]benzoic acid
CID 52940007
3-(3-o-Tolylcarbamoyl-benzenesulfonylamino)-benzoic acid
CID 1069255
3-[(3-oxo-2,4-dihydroquinoxalin-1-yl)sulfonyl]benzoic Acid
CID 7996340
3-[3-(2,3-Dihydro-indole-1-sulfonyl)-benzoylamino]-benzoic acid
CID 1238746

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]amino]benzoic acid?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]amino]benzoic acid (CID 1338753) is 2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]amino]benzoic acid.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]amino]benzoic acid?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]amino]benzoic acid is O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]amino]benzoic acid?
The InChIKey is WBSYGWSLBXQJQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN2O5S/c22-15-10-12-16(13-11-15)24(30(28,29)17-6-2-1-3-7-17)14-20(25)23-19-9-5-4-8-18(19)21(26)27/h1-13H,14H2,(H,23,25)(H,26,27).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]amino]benzoic acid?
2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]amino]benzoic acid has a molecular weight of 428.44 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]amino]benzoic acid is sourced from PubChem (CID 1338753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).