4-[(4-methylphenyl)sulfonylmethyl]-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]benzamide

C23H22N4O3S — CID 78889026

IUPAC4-[(4-methylphenyl)sulfonylmethyl]-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]benzamide
SMILESCc1ccc(S(=O)(=O)Cc2ccc(C(=O)NC(C)c3nnc4ccccn34)cc2)cc1
InChIInChI=1S/C23H22N4O3S/c1-16-6-12-20(13-7-16)31(29,30)15-18-8-10-19(11-9-18)23(28)24-17(2)22-26-25-21-5-3-4-14-27(21)22/h3-14,17H,15H2,1-2H3,(H,24,28)
InChIKeyRONMXMZVZZEATI-UHFFFAOYSA-N
MW434.52 g/mol
LogP3.50
Rot. Bonds6

About 4-[(4-methylphenyl)sulfonylmethyl]-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]benzamide

4-[(4-methylphenyl)sulfonylmethyl]-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]benzamide (PubChem CID 78889026) has the molecular formula C23H22N4O3S and a molecular weight of 434.52 g/mol. Its IUPAC name is 4-[(4-methylphenyl)sulfonylmethyl]-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]benzamide.

Molecular Properties

Compound Name4-[(4-methylphenyl)sulfonylmethyl]-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]benzamide
PubChem CID78889026
Molecular FormulaC23H22N4O3S
Molecular Weight434.52 g/mol
Exact Mass434.14
IUPAC Name4-[(4-methylphenyl)sulfonylmethyl]-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]benzamide
SMILESCc1ccc(S(=O)(=O)Cc2ccc(C(=O)NC(C)c3nnc4ccccn34)cc2)cc1
InChIInChI=1S/C23H22N4O3S/c1-16-6-12-20(13-7-16)31(29,30)15-18-8-10-19(11-9-18)23(28)24-17(2)22-26-25-21-5-3-4-14-27(21)22/h3-14,17H,15H2,1-2H3,(H,24,28)
InChIKeyRONMXMZVZZEATI-UHFFFAOYSA-N
XLogP3.50
TPSA93.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide
CID 47017973
4-(difluoromethylsulfanyl)-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]benzamide
CID 51326980
3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]propanamide
CID 134030637
N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-4-(trifluoromethylsulfanyl)benzamide
CID 51248032
N-[(1S)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyridine-3-carboxamide
CID 23474179
3-(dimethylsulfamoyl)-N-[(1S)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]benzamide
CID 7693751
3-[[4-[(4-methylphenyl)sulfonylmethyl]benzoyl]amino]butanoic acid
CID 119220917
2,6-dichloro-N-[(1S)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyridine-4-carboxamide
CID 7693263
N-(1-amino-3-methyl-1-oxopentan-2-yl)-4-[(4-methylphenyl)sulfonylmethyl]benzamide
CID 78889210
2-(4-methylphenoxy)-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]acetamide
CID 51247774
2-(4-hydroxyphenyl)-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]acetamide
CID 78820554
3-(dimethylsulfamoyl)-4,5-dimethyl-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]benzamide
CID 134030736

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylphenyl)sulfonylmethyl]-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]benzamide?
The IUPAC name of 4-[(4-methylphenyl)sulfonylmethyl]-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]benzamide (CID 78889026) is 4-[(4-methylphenyl)sulfonylmethyl]-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]benzamide.
What is the SMILES notation for 4-[(4-methylphenyl)sulfonylmethyl]-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]benzamide?
The canonical SMILES for 4-[(4-methylphenyl)sulfonylmethyl]-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]benzamide is Cc1ccc(S(=O)(=O)Cc2ccc(C(=O)NC(C)c3nnc4ccccn34)cc2)cc1.
What is the InChIKey of 4-[(4-methylphenyl)sulfonylmethyl]-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]benzamide?
The InChIKey is RONMXMZVZZEATI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3S/c1-16-6-12-20(13-7-16)31(29,30)15-18-8-10-19(11-9-18)23(28)24-17(2)22-26-25-21-5-3-4-14-27(21)22/h3-14,17H,15H2,1-2H3,(H,24,28).
What are the key properties of 4-[(4-methylphenyl)sulfonylmethyl]-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]benzamide?
4-[(4-methylphenyl)sulfonylmethyl]-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]benzamide has a molecular weight of 434.52 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylphenyl)sulfonylmethyl]-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]benzamide is sourced from PubChem (CID 78889026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).