2-[4-[2-[(4-hydroxyphenyl)sulfonylamino]ethyl]phenyl]-4-oxobutanoic acid

C18H19NO6S — CID 88613886

IUPAC2-[4-[2-[(4-hydroxyphenyl)sulfonylamino]ethyl]phenyl]-4-oxobutanoic acid
SMILESO=CCC(C(=O)O)c1ccc(CCNS(=O)(=O)c2ccc(O)cc2)cc1
InChIInChI=1S/C18H19NO6S/c20-12-10-17(18(22)23)14-3-1-13(2-4-14)9-11-19-26(24,25)16-7-5-15(21)6-8-16/h1-8,12,17,19,21H,9-11H2,(H,22,23)
InChIKeySTXGOQKSOJCSOQ-UHFFFAOYSA-N
MW377.42 g/mol
LogP1.67
Rot. Bonds9

About 2-[4-[2-[(4-hydroxyphenyl)sulfonylamino]ethyl]phenyl]-4-oxobutanoic acid

2-[4-[2-[(4-hydroxyphenyl)sulfonylamino]ethyl]phenyl]-4-oxobutanoic acid (PubChem CID 88613886) has the molecular formula C18H19NO6S and a molecular weight of 377.42 g/mol. Its IUPAC name is 2-[4-[2-[(4-hydroxyphenyl)sulfonylamino]ethyl]phenyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name2-[4-[2-[(4-hydroxyphenyl)sulfonylamino]ethyl]phenyl]-4-oxobutanoic acid
PubChem CID88613886
Molecular FormulaC18H19NO6S
Molecular Weight377.42 g/mol
Exact Mass377.09
IUPAC Name2-[4-[2-[(4-hydroxyphenyl)sulfonylamino]ethyl]phenyl]-4-oxobutanoic acid
SMILESO=CCC(C(=O)O)c1ccc(CCNS(=O)(=O)c2ccc(O)cc2)cc1
InChIInChI=1S/C18H19NO6S/c20-12-10-17(18(22)23)14-3-1-13(2-4-14)9-11-19-26(24,25)16-7-5-15(21)6-8-16/h1-8,12,17,19,21H,9-11H2,(H,22,23)
InChIKeySTXGOQKSOJCSOQ-UHFFFAOYSA-N
XLogP1.67
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[2-(benzenesulfonamido)ethyl]phenyl]-4-oxobutanoic acid
CID 88613840
2-[4-(4-hydroxyphenyl)phenyl]-4-oxobutanoic acid
CID 141025701
N-[2-(4-hydroxyphenyl)ethyl]-4-methylbenzenesulfonamide
CID 10424386
2-[4-[2-[(3-chlorophenyl)sulfonylamino]ethyl]phenyl]-4-hydroxybutanoic acid
CID 70371933
3-amino-4-hydroxy-N-[2-(4-hydroxyphenyl)ethyl]benzenesulfonamide
CID 61237820
2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]-6-pyridin-3-ylhex-5-enoic acid
CID 142625442
3-amino-N-[2-(4-hydroxyphenyl)ethyl]-4-methylbenzenesulfonamide
CID 61239053
3-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]propanoic acid
CID 19388113
6-hydrazinyl-N-[2-(4-hydroxyphenyl)ethyl]pyridine-3-sulfonamide
CID 61237307
4-amino-3-fluoro-N-[2-(4-hydroxyphenyl)ethyl]benzenesulfonamide
CID 82845702
3-chloro-N-[2-(4-hydroxyphenyl)ethyl]benzenesulfonamide
CID 61017413
N-[2-(4-hydroxyphenyl)ethyl]-1H-pyrazole-4-sulfonamide
CID 54903977

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(4-hydroxyphenyl)sulfonylamino]ethyl]phenyl]-4-oxobutanoic acid?
The IUPAC name of 2-[4-[2-[(4-hydroxyphenyl)sulfonylamino]ethyl]phenyl]-4-oxobutanoic acid (CID 88613886) is 2-[4-[2-[(4-hydroxyphenyl)sulfonylamino]ethyl]phenyl]-4-oxobutanoic acid.
What is the SMILES notation for 2-[4-[2-[(4-hydroxyphenyl)sulfonylamino]ethyl]phenyl]-4-oxobutanoic acid?
The canonical SMILES for 2-[4-[2-[(4-hydroxyphenyl)sulfonylamino]ethyl]phenyl]-4-oxobutanoic acid is O=CCC(C(=O)O)c1ccc(CCNS(=O)(=O)c2ccc(O)cc2)cc1.
What is the InChIKey of 2-[4-[2-[(4-hydroxyphenyl)sulfonylamino]ethyl]phenyl]-4-oxobutanoic acid?
The InChIKey is STXGOQKSOJCSOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO6S/c20-12-10-17(18(22)23)14-3-1-13(2-4-14)9-11-19-26(24,25)16-7-5-15(21)6-8-16/h1-8,12,17,19,21H,9-11H2,(H,22,23).
What are the key properties of 2-[4-[2-[(4-hydroxyphenyl)sulfonylamino]ethyl]phenyl]-4-oxobutanoic acid?
2-[4-[2-[(4-hydroxyphenyl)sulfonylamino]ethyl]phenyl]-4-oxobutanoic acid has a molecular weight of 377.42 g/mol, XLogP of 1.67, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(4-hydroxyphenyl)sulfonylamino]ethyl]phenyl]-4-oxobutanoic acid is sourced from PubChem (CID 88613886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).