4-[carboxymethyl-(4-fluorophenyl)sulfonylamino]benzoic acid

C15H12FNO6S — CID 50894343

IUPAC4-[carboxymethyl-(4-fluorophenyl)sulfonylamino]benzoic acid
SMILESO=C(O)CN(c1ccc(C(=O)O)cc1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C15H12FNO6S/c16-11-3-7-13(8-4-11)24(22,23)17(9-14(18)19)12-5-1-10(2-6-12)15(20)21/h1-8H,9H2,(H,18,19)(H,20,21)
InChIKeySVJWEZYMMBXGFB-UHFFFAOYSA-N
MW353.33 g/mol
LogP1.80
Rot. Bonds6

About 4-[carboxymethyl-(4-fluorophenyl)sulfonylamino]benzoic acid

4-[carboxymethyl-(4-fluorophenyl)sulfonylamino]benzoic acid (PubChem CID 50894343) has the molecular formula C15H12FNO6S and a molecular weight of 353.33 g/mol. Its IUPAC name is 4-[carboxymethyl-(4-fluorophenyl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name4-[carboxymethyl-(4-fluorophenyl)sulfonylamino]benzoic acid
PubChem CID50894343
Molecular FormulaC15H12FNO6S
Molecular Weight353.33 g/mol
Exact Mass353.04
IUPAC Name4-[carboxymethyl-(4-fluorophenyl)sulfonylamino]benzoic acid
SMILESO=C(O)CN(c1ccc(C(=O)O)cc1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C15H12FNO6S/c16-11-3-7-13(8-4-11)24(22,23)17(9-14(18)19)12-5-1-10(2-6-12)15(20)21/h1-8H,9H2,(H,18,19)(H,20,21)
InChIKeySVJWEZYMMBXGFB-UHFFFAOYSA-N
XLogP1.80
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.33
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[benzenesulfonyl-[(4-fluorophenyl)methyl]amino]benzoic acid
CID 67529306
2-[2,3-dihydro-1,4-benzodioxin-6-yl-(4-fluorophenyl)sulfonylamino]acetic acid
CID 100504093
N-tert-butyl-2-(4-fluoro-N-(4-fluorophenyl)sulfonylanilino)acetamide
CID 30255712
2-[carboxymethyl-(4-fluorophenyl)sulfonylamino]acetic acid
CID 705727
2-(N-(4-tert-butylphenyl)sulfonyl-4-methylanilino)acetic acid
CID 58978369
2-(N-(4-bromophenyl)sulfonyl-4-fluoroanilino)acetamide
CID 50890571
2-(N-(4-aminophenyl)sulfonylanilino)acetic acid
CID 14423402
4-(4-bromo-N-(4-fluorophenyl)sulfonylanilino)butanoic acid
CID 50890725
N-(4-fluorophenyl)-2-(N-(4-fluorophenyl)sulfonylanilino)acetamide
CID 2973617
2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-methylacetamide
CID 30172029
2-[N-(benzenesulfonyl)-4-fluoroanilino]-N,N-diethylacetamide
CID 3109560
2-(N-(4-chlorophenyl)sulfonyl-3-fluoroanilino)acetic acid
CID 50890513

Frequently Asked Questions

What is the IUPAC name of 4-[carboxymethyl-(4-fluorophenyl)sulfonylamino]benzoic acid?
The IUPAC name of 4-[carboxymethyl-(4-fluorophenyl)sulfonylamino]benzoic acid (CID 50894343) is 4-[carboxymethyl-(4-fluorophenyl)sulfonylamino]benzoic acid.
What is the SMILES notation for 4-[carboxymethyl-(4-fluorophenyl)sulfonylamino]benzoic acid?
The canonical SMILES for 4-[carboxymethyl-(4-fluorophenyl)sulfonylamino]benzoic acid is O=C(O)CN(c1ccc(C(=O)O)cc1)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 4-[carboxymethyl-(4-fluorophenyl)sulfonylamino]benzoic acid?
The InChIKey is SVJWEZYMMBXGFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FNO6S/c16-11-3-7-13(8-4-11)24(22,23)17(9-14(18)19)12-5-1-10(2-6-12)15(20)21/h1-8H,9H2,(H,18,19)(H,20,21).
What are the key properties of 4-[carboxymethyl-(4-fluorophenyl)sulfonylamino]benzoic acid?
4-[carboxymethyl-(4-fluorophenyl)sulfonylamino]benzoic acid has a molecular weight of 353.33 g/mol, XLogP of 1.80, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[carboxymethyl-(4-fluorophenyl)sulfonylamino]benzoic acid is sourced from PubChem (CID 50894343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).