4-[4-[(4-formylphenoxy)methyl]triazol-1-yl]-N-(2-phenylethyl)benzenesulfonamide

C24H22N4O4S — CID 73355363

IUPAC4-[4-[(4-formylphenoxy)methyl]triazol-1-yl]-N-(2-phenylethyl)benzenesulfonamide
SMILESO=Cc1ccc(OCc2cn(-c3ccc(S(=O)(=O)NCCc4ccccc4)cc3)nn2)cc1
InChIInChI=1S/C24H22N4O4S/c29-17-20-6-10-23(11-7-20)32-18-21-16-28(27-26-21)22-8-12-24(13-9-22)33(30,31)25-15-14-19-4-2-1-3-5-19/h1-13,16-17,25H,14-15,18H2
InChIKeyBQUDWYIZVPCXGH-UHFFFAOYSA-N
MW462.53 g/mol
LogP3.18
Rot. Bonds10

About 4-[4-[(4-formylphenoxy)methyl]triazol-1-yl]-N-(2-phenylethyl)benzenesulfonamide

4-[4-[(4-formylphenoxy)methyl]triazol-1-yl]-N-(2-phenylethyl)benzenesulfonamide (PubChem CID 73355363) has the molecular formula C24H22N4O4S and a molecular weight of 462.53 g/mol. Its IUPAC name is 4-[4-[(4-formylphenoxy)methyl]triazol-1-yl]-N-(2-phenylethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[4-[(4-formylphenoxy)methyl]triazol-1-yl]-N-(2-phenylethyl)benzenesulfonamide
PubChem CID73355363
Molecular FormulaC24H22N4O4S
Molecular Weight462.53 g/mol
Exact Mass462.14
IUPAC Name4-[4-[(4-formylphenoxy)methyl]triazol-1-yl]-N-(2-phenylethyl)benzenesulfonamide
SMILESO=Cc1ccc(OCc2cn(-c3ccc(S(=O)(=O)NCCc4ccccc4)cc3)nn2)cc1
InChIInChI=1S/C24H22N4O4S/c29-17-20-6-10-23(11-7-20)32-18-21-16-28(27-26-21)22-8-12-24(13-9-22)33(30,31)25-15-14-19-4-2-1-3-5-19/h1-13,16-17,25H,14-15,18H2
InChIKeyBQUDWYIZVPCXGH-UHFFFAOYSA-N
XLogP3.18
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(dimethylsulfamoyl)-N-[4-[5-(4-methoxyphenyl)triazol-1-yl]phenyl]benzamide
CID 4617709
2-[5-[(4-acetylphenoxy)methyl]-4-phenyltriazol-1-yl]-N-(4-methylphenyl)sulfonylacetamide
CID 49792373
methyl 2-[[1-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]triazol-4-yl]methoxy]benzoate
CID 90677207
4-[4-[(3-Methylphenoxy)methyl]triazol-1-yl]benzenesulfonamide
CID 134152542
4-[4-(4-Methoxybenzoyl)triazol-1-yl]benzenesulfonamide
CID 145971736
2-[4-[(4-acetylphenoxy)methyl]-5-phenyltriazol-1-yl]-N-(4-methylphenyl)sulfonylacetamide
CID 49791322
2-[5-[(4-acetylphenoxy)methyl]-4-phenyltriazol-1-yl]-N-(2-methylphenyl)sulfonylacetamide
CID 49795450
4-[4-[(2-methylphenoxy)methyl]triazol-1-yl]-N-(2-phenylethyl)benzenesulfonamide
CID 73347760
4-[4-[(4-methylphenoxy)methyl]triazol-1-yl]-N-(2-phenylethyl)benzenesulfonamide
CID 73353828
4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]-N-(2-phenylethyl)benzenesulfonamide
CID 73355361
4-[4-(phenoxymethyl)triazol-1-yl]-N-(2-phenylethyl)benzenesulfonamide
CID 73355362
4-[4-(naphthalen-2-yloxymethyl)triazol-1-yl]-N-(2-phenylethyl)benzenesulfonamide
CID 73356914

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-formylphenoxy)methyl]triazol-1-yl]-N-(2-phenylethyl)benzenesulfonamide?
The IUPAC name of 4-[4-[(4-formylphenoxy)methyl]triazol-1-yl]-N-(2-phenylethyl)benzenesulfonamide (CID 73355363) is 4-[4-[(4-formylphenoxy)methyl]triazol-1-yl]-N-(2-phenylethyl)benzenesulfonamide.
What is the SMILES notation for 4-[4-[(4-formylphenoxy)methyl]triazol-1-yl]-N-(2-phenylethyl)benzenesulfonamide?
The canonical SMILES for 4-[4-[(4-formylphenoxy)methyl]triazol-1-yl]-N-(2-phenylethyl)benzenesulfonamide is O=Cc1ccc(OCc2cn(-c3ccc(S(=O)(=O)NCCc4ccccc4)cc3)nn2)cc1.
What is the InChIKey of 4-[4-[(4-formylphenoxy)methyl]triazol-1-yl]-N-(2-phenylethyl)benzenesulfonamide?
The InChIKey is BQUDWYIZVPCXGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O4S/c29-17-20-6-10-23(11-7-20)32-18-21-16-28(27-26-21)22-8-12-24(13-9-22)33(30,31)25-15-14-19-4-2-1-3-5-19/h1-13,16-17,25H,14-15,18H2.
What are the key properties of 4-[4-[(4-formylphenoxy)methyl]triazol-1-yl]-N-(2-phenylethyl)benzenesulfonamide?
4-[4-[(4-formylphenoxy)methyl]triazol-1-yl]-N-(2-phenylethyl)benzenesulfonamide has a molecular weight of 462.53 g/mol, XLogP of 3.18, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-formylphenoxy)methyl]triazol-1-yl]-N-(2-phenylethyl)benzenesulfonamide is sourced from PubChem (CID 73355363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).