2-[N-[5-[2-(3-hydroxyphenyl)ethynyl]pyridine-3-carbonyl]-S-phenylsulfonimidoyl]butanoic acid

C24H20N2O5S — CID 87248749

IUPAC2-[N-[5-[2-(3-hydroxyphenyl)ethynyl]pyridine-3-carbonyl]-S-phenylsulfonimidoyl]butanoic acid
SMILESCCC(C(=O)O)S(=O)(=NC(=O)c1cncc(C#Cc2cccc(O)c2)c1)c1ccccc1
InChIInChI=1S/C24H20N2O5S/c1-2-22(24(29)30)32(31,21-9-4-3-5-10-21)26-23(28)19-13-18(15-25-16-19)12-11-17-7-6-8-20(27)14-17/h3-10,13-16,22,27H,2H2,1H3,(H,29,30)
InChIKeyHIMIBIHKQNQFPQ-UHFFFAOYSA-N
MW448.50 g/mol
LogP3.72
Rot. Bonds5

About 2-[N-[5-[2-(3-hydroxyphenyl)ethynyl]pyridine-3-carbonyl]-S-phenylsulfonimidoyl]butanoic acid

2-[N-[5-[2-(3-hydroxyphenyl)ethynyl]pyridine-3-carbonyl]-S-phenylsulfonimidoyl]butanoic acid (PubChem CID 87248749) has the molecular formula C24H20N2O5S and a molecular weight of 448.50 g/mol. Its IUPAC name is 2-[N-[5-[2-(3-hydroxyphenyl)ethynyl]pyridine-3-carbonyl]-S-phenylsulfonimidoyl]butanoic acid.

Molecular Properties

Compound Name2-[N-[5-[2-(3-hydroxyphenyl)ethynyl]pyridine-3-carbonyl]-S-phenylsulfonimidoyl]butanoic acid
PubChem CID87248749
Molecular FormulaC24H20N2O5S
Molecular Weight448.50 g/mol
Exact Mass448.11
IUPAC Name2-[N-[5-[2-(3-hydroxyphenyl)ethynyl]pyridine-3-carbonyl]-S-phenylsulfonimidoyl]butanoic acid
SMILESCCC(C(=O)O)S(=O)(=NC(=O)c1cncc(C#Cc2cccc(O)c2)c1)c1ccccc1
InChIInChI=1S/C24H20N2O5S/c1-2-22(24(29)30)32(31,21-9-4-3-5-10-21)26-23(28)19-13-18(15-25-16-19)12-11-17-7-6-8-20(27)14-17/h3-10,13-16,22,27H,2H2,1H3,(H,29,30)
InChIKeyHIMIBIHKQNQFPQ-UHFFFAOYSA-N
XLogP3.72
TPSA116.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(2,4-difluorophenyl)ethynyl]-N-[(4-methoxyphenyl)-methyl-oxo-lambda6-sulfanylidene]pyridine-3-carboxamide
CID 87164928
5-[2-(3-fluorophenyl)ethynyl]-N-[(3-methoxyphenyl)-methyl-oxo-lambda6-sulfanylidene]pyridine-3-carboxamide
CID 87165004
5-[2-(2,4-difluorophenyl)ethynyl]-N-[(3-methoxyphenyl)-methyl-oxo-lambda6-sulfanylidene]pyridine-3-carboxamide
CID 87165112
5-[2-(3-fluorophenyl)ethynyl]-N-[(4-methoxyphenyl)-methyl-oxo-lambda6-sulfanylidene]pyridine-3-carboxamide
CID 87165213
5-[2-(3,5-difluorophenyl)ethynyl]-N-[(3-methoxyphenyl)-methyl-oxo-lambda6-sulfanylidene]pyridine-3-carboxamide
CID 87165371
5-[2-(3,5-difluorophenyl)ethynyl]-N-[(4-methoxyphenyl)-methyl-oxo-lambda6-sulfanylidene]pyridine-3-carboxamide
CID 87165430
(S)-5-[(3-hydroxyphenyl)ethynyl]-N-[methyl(oxo)phenyl-lambda6-sulfanylidene]nicotinamide
CID 24952780
(S)-5-[(4-hydroxyphenyl)ethynyl]-N-[methyl(oxo)phenyl-lambda6-sulfanylidene]nicotinamide
CID 24953137
(S)-5-[(2-hydroxyphenyl)ethynyl]-N-[methyl(oxo)phenyl-lambda6-sulfanylidene]nicotinamide
CID 24953138
(S)-3-{[5-({[methyl(oxo)phenyl-lambda6-sulfanylidene]amino}carbonyl)pyridin-3-yl]ethynyl}benzoic acid
CID 24953841
(S)-5-[(4-hydroxy-3-methylphenyl)ethynyl]-N-[methyl(oxo)phenyl-lambda6-sulfanylidene]nicotinamide
CID 24953843
(s)-2-Hydroxy-5-{[5-({[methyl(oxo)phenyl-lambda6-sulfanylidene]amino}carbonyl)pyridin-3-yl]ethynyl}benzoic acid
CID 24953844

Frequently Asked Questions

What is the IUPAC name of 2-[N-[5-[2-(3-hydroxyphenyl)ethynyl]pyridine-3-carbonyl]-S-phenylsulfonimidoyl]butanoic acid?
The IUPAC name of 2-[N-[5-[2-(3-hydroxyphenyl)ethynyl]pyridine-3-carbonyl]-S-phenylsulfonimidoyl]butanoic acid (CID 87248749) is 2-[N-[5-[2-(3-hydroxyphenyl)ethynyl]pyridine-3-carbonyl]-S-phenylsulfonimidoyl]butanoic acid.
What is the SMILES notation for 2-[N-[5-[2-(3-hydroxyphenyl)ethynyl]pyridine-3-carbonyl]-S-phenylsulfonimidoyl]butanoic acid?
The canonical SMILES for 2-[N-[5-[2-(3-hydroxyphenyl)ethynyl]pyridine-3-carbonyl]-S-phenylsulfonimidoyl]butanoic acid is CCC(C(=O)O)S(=O)(=NC(=O)c1cncc(C#Cc2cccc(O)c2)c1)c1ccccc1.
What is the InChIKey of 2-[N-[5-[2-(3-hydroxyphenyl)ethynyl]pyridine-3-carbonyl]-S-phenylsulfonimidoyl]butanoic acid?
The InChIKey is HIMIBIHKQNQFPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O5S/c1-2-22(24(29)30)32(31,21-9-4-3-5-10-21)26-23(28)19-13-18(15-25-16-19)12-11-17-7-6-8-20(27)14-17/h3-10,13-16,22,27H,2H2,1H3,(H,29,30).
What are the key properties of 2-[N-[5-[2-(3-hydroxyphenyl)ethynyl]pyridine-3-carbonyl]-S-phenylsulfonimidoyl]butanoic acid?
2-[N-[5-[2-(3-hydroxyphenyl)ethynyl]pyridine-3-carbonyl]-S-phenylsulfonimidoyl]butanoic acid has a molecular weight of 448.50 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[5-[2-(3-hydroxyphenyl)ethynyl]pyridine-3-carbonyl]-S-phenylsulfonimidoyl]butanoic acid is sourced from PubChem (CID 87248749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).