2-[4-[(4-ethylsulfonylphenyl)diazenyl]-N-(2-hydroxyethyl)-3-phenylanilino]ethanol

C24H27N3O4S — CID 101418969

IUPAC2-[4-[(4-ethylsulfonylphenyl)diazenyl]-N-(2-hydroxyethyl)-3-phenylanilino]ethanol
SMILESCCS(=O)(=O)c1ccc(/N=N/c2ccc(N(CCO)CCO)cc2-c2ccccc2)cc1
InChIInChI=1S/C24H27N3O4S/c1-2-32(30,31)22-11-8-20(9-12-22)25-26-24-13-10-21(27(14-16-28)15-17-29)18-23(24)19-6-4-3-5-7-19/h3-13,18,28-29H,2,14-17H2,1H3/b26-25+
InChIKeyNVJWYZFUEXNJFR-OCEACIFDSA-N
MW453.56 g/mol
LogP4.35
Rot. Bonds10

About 2-[4-[(4-ethylsulfonylphenyl)diazenyl]-N-(2-hydroxyethyl)-3-phenylanilino]ethanol

2-[4-[(4-ethylsulfonylphenyl)diazenyl]-N-(2-hydroxyethyl)-3-phenylanilino]ethanol (PubChem CID 101418969) has the molecular formula C24H27N3O4S and a molecular weight of 453.56 g/mol. Its IUPAC name is 2-[4-[(4-ethylsulfonylphenyl)diazenyl]-N-(2-hydroxyethyl)-3-phenylanilino]ethanol.

Molecular Properties

Compound Name2-[4-[(4-ethylsulfonylphenyl)diazenyl]-N-(2-hydroxyethyl)-3-phenylanilino]ethanol
PubChem CID101418969
Molecular FormulaC24H27N3O4S
Molecular Weight453.56 g/mol
Exact Mass453.17
IUPAC Name2-[4-[(4-ethylsulfonylphenyl)diazenyl]-N-(2-hydroxyethyl)-3-phenylanilino]ethanol
SMILESCCS(=O)(=O)c1ccc(/N=N/c2ccc(N(CCO)CCO)cc2-c2ccccc2)cc1
InChIInChI=1S/C24H27N3O4S/c1-2-32(30,31)22-11-8-20(9-12-22)25-26-24-13-10-21(27(14-16-28)15-17-29)18-23(24)19-6-4-3-5-7-19/h3-13,18,28-29H,2,14-17H2,1H3/b26-25+
InChIKeyNVJWYZFUEXNJFR-OCEACIFDSA-N
XLogP4.35
TPSA102.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-ethylsulfonylphenyl)diazenyl]-N-(2-hydroxyethyl)-3-phenylanilino]ethanol?
The IUPAC name of 2-[4-[(4-ethylsulfonylphenyl)diazenyl]-N-(2-hydroxyethyl)-3-phenylanilino]ethanol (CID 101418969) is 2-[4-[(4-ethylsulfonylphenyl)diazenyl]-N-(2-hydroxyethyl)-3-phenylanilino]ethanol.
What is the SMILES notation for 2-[4-[(4-ethylsulfonylphenyl)diazenyl]-N-(2-hydroxyethyl)-3-phenylanilino]ethanol?
The canonical SMILES for 2-[4-[(4-ethylsulfonylphenyl)diazenyl]-N-(2-hydroxyethyl)-3-phenylanilino]ethanol is CCS(=O)(=O)c1ccc(/N=N/c2ccc(N(CCO)CCO)cc2-c2ccccc2)cc1.
What is the InChIKey of 2-[4-[(4-ethylsulfonylphenyl)diazenyl]-N-(2-hydroxyethyl)-3-phenylanilino]ethanol?
The InChIKey is NVJWYZFUEXNJFR-OCEACIFDSA-N. The full InChI is InChI=1S/C24H27N3O4S/c1-2-32(30,31)22-11-8-20(9-12-22)25-26-24-13-10-21(27(14-16-28)15-17-29)18-23(24)19-6-4-3-5-7-19/h3-13,18,28-29H,2,14-17H2,1H3/b26-25+.
What are the key properties of 2-[4-[(4-ethylsulfonylphenyl)diazenyl]-N-(2-hydroxyethyl)-3-phenylanilino]ethanol?
2-[4-[(4-ethylsulfonylphenyl)diazenyl]-N-(2-hydroxyethyl)-3-phenylanilino]ethanol has a molecular weight of 453.56 g/mol, XLogP of 4.35, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-ethylsulfonylphenyl)diazenyl]-N-(2-hydroxyethyl)-3-phenylanilino]ethanol is sourced from PubChem (CID 101418969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).