3-[N-(benzenesulfonyl)-2-hydroxyanilino]-4-oxobutanoic acid

C16H15NO6S — CID 57226078

IUPAC3-[N-(benzenesulfonyl)-2-hydroxyanilino]-4-oxobutanoic acid
SMILESO=CC(CC(=O)O)N(c1ccccc1O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H15NO6S/c18-11-12(10-16(20)21)17(14-8-4-5-9-15(14)19)24(22,23)13-6-2-1-3-7-13/h1-9,11-12,19H,10H2,(H,20,21)
InChIKeyYRQOOUOSRCLCPR-UHFFFAOYSA-N
MW349.36 g/mol
LogP1.63
Rot. Bonds7

About 3-[N-(benzenesulfonyl)-2-hydroxyanilino]-4-oxobutanoic acid

3-[N-(benzenesulfonyl)-2-hydroxyanilino]-4-oxobutanoic acid (PubChem CID 57226078) has the molecular formula C16H15NO6S and a molecular weight of 349.36 g/mol. Its IUPAC name is 3-[N-(benzenesulfonyl)-2-hydroxyanilino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-[N-(benzenesulfonyl)-2-hydroxyanilino]-4-oxobutanoic acid
PubChem CID57226078
Molecular FormulaC16H15NO6S
Molecular Weight349.36 g/mol
Exact Mass349.06
IUPAC Name3-[N-(benzenesulfonyl)-2-hydroxyanilino]-4-oxobutanoic acid
SMILESO=CC(CC(=O)O)N(c1ccccc1O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H15NO6S/c18-11-12(10-16(20)21)17(14-8-4-5-9-15(14)19)24(22,23)13-6-2-1-3-7-13/h1-9,11-12,19H,10H2,(H,20,21)
InChIKeyYRQOOUOSRCLCPR-UHFFFAOYSA-N
XLogP1.63
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.36
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[benzenesulfonyl-[2-[benzenesulfonyl(2-carboxyethyl)amino]ethyl]amino]propanoic acid
CID 21496766
2-[benzenesulfonyl-[4-[benzenesulfonyl(carboxymethyl)amino]naphthalen-1-yl]amino]acetic acid
CID 122184784
2-[benzenesulfonyl(2-carboxyethyl)amino]benzoic acid
CID 50894689
3-[N-(benzenesulfonyl)-2-methylanilino]propanoic acid
CID 50889530
N-ethyl-N-(2-hydroxyphenyl)-4-methylbenzenesulfonamide
CID 14196335
2-aminobutanedioic acid;benzenesulfonic acid
CID 87122496
1-(benzenesulfonyl)-1-carbamoylurea
CID 70230141
3-formyl-4-oxo-4-phenylbutanoic acid
CID 56607358
3-[N-(benzenesulfonyl)-2-methoxyanilino]propanoic acid
CID 50891113
tert-butyl N-[(2S)-1-[benzenesulfonyl(methyl)amino]propan-2-yl]carbamate
CID 110315307
3-[N-(benzenesulfonyl)-2,3-dimethylanilino]propanoic acid
CID 50891386
3-[benzenesulfonyl(2-hydroxyethyl)amino]propanoic acid
CID 82326480

Frequently Asked Questions

What is the IUPAC name of 3-[N-(benzenesulfonyl)-2-hydroxyanilino]-4-oxobutanoic acid?
The IUPAC name of 3-[N-(benzenesulfonyl)-2-hydroxyanilino]-4-oxobutanoic acid (CID 57226078) is 3-[N-(benzenesulfonyl)-2-hydroxyanilino]-4-oxobutanoic acid.
What is the SMILES notation for 3-[N-(benzenesulfonyl)-2-hydroxyanilino]-4-oxobutanoic acid?
The canonical SMILES for 3-[N-(benzenesulfonyl)-2-hydroxyanilino]-4-oxobutanoic acid is O=CC(CC(=O)O)N(c1ccccc1O)S(=O)(=O)c1ccccc1.
What is the InChIKey of 3-[N-(benzenesulfonyl)-2-hydroxyanilino]-4-oxobutanoic acid?
The InChIKey is YRQOOUOSRCLCPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO6S/c18-11-12(10-16(20)21)17(14-8-4-5-9-15(14)19)24(22,23)13-6-2-1-3-7-13/h1-9,11-12,19H,10H2,(H,20,21).
What are the key properties of 3-[N-(benzenesulfonyl)-2-hydroxyanilino]-4-oxobutanoic acid?
3-[N-(benzenesulfonyl)-2-hydroxyanilino]-4-oxobutanoic acid has a molecular weight of 349.36 g/mol, XLogP of 1.63, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-(benzenesulfonyl)-2-hydroxyanilino]-4-oxobutanoic acid is sourced from PubChem (CID 57226078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).