2-[benzenesulfonyl(2-carboxyethyl)amino]benzoic acid

C16H15NO6S — CID 50894689

IUPAC2-[benzenesulfonyl(2-carboxyethyl)amino]benzoic acid
SMILESO=C(O)CCN(c1ccccc1C(=O)O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H15NO6S/c18-15(19)10-11-17(14-9-5-4-8-13(14)16(20)21)24(22,23)12-6-2-1-3-7-12/h1-9H,10-11H2,(H,18,19)(H,20,21)
InChIKeyOBCSNLJIUPWHRX-UHFFFAOYSA-N
MW349.36 g/mol
LogP2.05
Rot. Bonds7

About 2-[benzenesulfonyl(2-carboxyethyl)amino]benzoic acid

2-[benzenesulfonyl(2-carboxyethyl)amino]benzoic acid (PubChem CID 50894689) has the molecular formula C16H15NO6S and a molecular weight of 349.36 g/mol. Its IUPAC name is 2-[benzenesulfonyl(2-carboxyethyl)amino]benzoic acid.

Molecular Properties

Compound Name2-[benzenesulfonyl(2-carboxyethyl)amino]benzoic acid
PubChem CID50894689
Molecular FormulaC16H15NO6S
Molecular Weight349.36 g/mol
Exact Mass349.06
IUPAC Name2-[benzenesulfonyl(2-carboxyethyl)amino]benzoic acid
SMILESO=C(O)CCN(c1ccccc1C(=O)O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H15NO6S/c18-15(19)10-11-17(14-9-5-4-8-13(14)16(20)21)24(22,23)12-6-2-1-3-7-12/h1-9H,10-11H2,(H,18,19)(H,20,21)
InChIKeyOBCSNLJIUPWHRX-UHFFFAOYSA-N
XLogP2.05
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.36
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-bromophenyl)sulfonyl-(3-carboxypropyl)amino]benzoic acid
CID 50894338
3-[N-(benzenesulfonyl)-2-methoxyanilino]propanoic acid
CID 50891113
3-[N-(benzenesulfonyl)-2-methylanilino]propanoic acid
CID 50889530
3-[N-(benzenesulfonyl)-2,3-dimethylanilino]propanoic acid
CID 50891386
3-(N-(4-chlorophenyl)sulfonyl-2-fluoroanilino)propanoic acid
CID 50890531
3-(N-(4-bromophenyl)sulfonyl-2-chloroanilino)propanoic acid
CID 50889772
3-[(4-bromophenyl)sulfonyl-naphthalen-1-ylamino]propanoic acid
CID 50893880
3-[benzenesulfonyl-[2-[benzenesulfonyl(2-carboxyethyl)amino]ethyl]amino]propanoic acid
CID 21496766
3-[N-(benzenesulfonyl)-4-chloroanilino]propanoic acid
CID 50890227
3-(N-(4-methylphenyl)sulfonyl-2-propan-2-ylanilino)propanoic acid
CID 50893700
3-(N-(4-chlorophenyl)sulfonyl-2-propan-2-ylanilino)propanoic acid
CID 50893629
2-[butyl(thiophen-3-ylsulfonyl)amino]benzoic acid
CID 138042034

Frequently Asked Questions

What is the IUPAC name of 2-[benzenesulfonyl(2-carboxyethyl)amino]benzoic acid?
The IUPAC name of 2-[benzenesulfonyl(2-carboxyethyl)amino]benzoic acid (CID 50894689) is 2-[benzenesulfonyl(2-carboxyethyl)amino]benzoic acid.
What is the SMILES notation for 2-[benzenesulfonyl(2-carboxyethyl)amino]benzoic acid?
The canonical SMILES for 2-[benzenesulfonyl(2-carboxyethyl)amino]benzoic acid is O=C(O)CCN(c1ccccc1C(=O)O)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[benzenesulfonyl(2-carboxyethyl)amino]benzoic acid?
The InChIKey is OBCSNLJIUPWHRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO6S/c18-15(19)10-11-17(14-9-5-4-8-13(14)16(20)21)24(22,23)12-6-2-1-3-7-12/h1-9H,10-11H2,(H,18,19)(H,20,21).
What are the key properties of 2-[benzenesulfonyl(2-carboxyethyl)amino]benzoic acid?
2-[benzenesulfonyl(2-carboxyethyl)amino]benzoic acid has a molecular weight of 349.36 g/mol, XLogP of 2.05, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzenesulfonyl(2-carboxyethyl)amino]benzoic acid is sourced from PubChem (CID 50894689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).