2-(2,4-dimethylphenyl)-N-[[2-(methanesulfonamido)phenyl]methyl]-5-methyltriazole-4-carboxamide

C20H23N5O3S — CID 46476234

IUPAC2-(2,4-dimethylphenyl)-N-[[2-(methanesulfonamido)phenyl]methyl]-5-methyltriazole-4-carboxamide
SMILESCc1ccc(-n2nc(C)c(C(=O)NCc3ccccc3NS(C)(=O)=O)n2)c(C)c1
InChIInChI=1S/C20H23N5O3S/c1-13-9-10-18(14(2)11-13)25-22-15(3)19(23-25)20(26)21-12-16-7-5-6-8-17(16)24-29(4,27)28/h5-11,24H,12H2,1-4H3,(H,21,26)
InChIKeyXHVREWQYKSXOPL-UHFFFAOYSA-N
MW413.50 g/mol
LogP2.49
Rot. Bonds6

About 2-(2,4-dimethylphenyl)-N-[[2-(methanesulfonamido)phenyl]methyl]-5-methyltriazole-4-carboxamide

2-(2,4-dimethylphenyl)-N-[[2-(methanesulfonamido)phenyl]methyl]-5-methyltriazole-4-carboxamide (PubChem CID 46476234) has the molecular formula C20H23N5O3S and a molecular weight of 413.50 g/mol. Its IUPAC name is 2-(2,4-dimethylphenyl)-N-[[2-(methanesulfonamido)phenyl]methyl]-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name2-(2,4-dimethylphenyl)-N-[[2-(methanesulfonamido)phenyl]methyl]-5-methyltriazole-4-carboxamide
PubChem CID46476234
Molecular FormulaC20H23N5O3S
Molecular Weight413.50 g/mol
Exact Mass413.15
IUPAC Name2-(2,4-dimethylphenyl)-N-[[2-(methanesulfonamido)phenyl]methyl]-5-methyltriazole-4-carboxamide
SMILESCc1ccc(-n2nc(C)c(C(=O)NCc3ccccc3NS(C)(=O)=O)n2)c(C)c1
InChIInChI=1S/C20H23N5O3S/c1-13-9-10-18(14(2)11-13)25-22-15(3)19(23-25)20(26)21-12-16-7-5-6-8-17(16)24-29(4,27)28/h5-11,24H,12H2,1-4H3,(H,21,26)
InChIKeyXHVREWQYKSXOPL-UHFFFAOYSA-N
XLogP2.49
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2-fluorophenyl)-N-[[2-(methanesulfonamido)phenyl]methyl]-6-methyl-4-oxopyridazine-3-carboxamide
CID 55723597
2-(2,4-dimethylphenyl)-5-methyl-N-[2-(pyrimidin-2-ylamino)ethyl]triazole-4-carboxamide
CID 55647317
N-[[4-(dimethylamino)phenyl]methyl]-2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxamide
CID 26819803
N-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]-2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxamide
CID 46494652
2-(2,4-dimethylphenyl)-N'-(2-hydroxybenzoyl)-5-methyltriazole-4-carbohydrazide
CID 27698207
N-[[2-(methanesulfonamido)phenyl]methyl]-3-methyl-4-nitrobenzamide
CID 55711111
1-(4-fluorophenyl)-N-[[2-(methanesulfonamido)phenyl]methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 46476514
N-(4-chloro-2-methylphenyl)-2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxamide
CID 8569599
2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[[2-(methanesulfonamido)phenyl]methyl]acetamide
CID 55723941
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxamide
CID 8571347
N-[[2-(methanesulfonamido)phenyl]methyl]-4-methylsulfanylbenzamide
CID 78875776
2-(2,4-dimethylphenyl)-N-[2-(3-ethynylanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide
CID 55835887

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethylphenyl)-N-[[2-(methanesulfonamido)phenyl]methyl]-5-methyltriazole-4-carboxamide?
The IUPAC name of 2-(2,4-dimethylphenyl)-N-[[2-(methanesulfonamido)phenyl]methyl]-5-methyltriazole-4-carboxamide (CID 46476234) is 2-(2,4-dimethylphenyl)-N-[[2-(methanesulfonamido)phenyl]methyl]-5-methyltriazole-4-carboxamide.
What is the SMILES notation for 2-(2,4-dimethylphenyl)-N-[[2-(methanesulfonamido)phenyl]methyl]-5-methyltriazole-4-carboxamide?
The canonical SMILES for 2-(2,4-dimethylphenyl)-N-[[2-(methanesulfonamido)phenyl]methyl]-5-methyltriazole-4-carboxamide is Cc1ccc(-n2nc(C)c(C(=O)NCc3ccccc3NS(C)(=O)=O)n2)c(C)c1.
What is the InChIKey of 2-(2,4-dimethylphenyl)-N-[[2-(methanesulfonamido)phenyl]methyl]-5-methyltriazole-4-carboxamide?
The InChIKey is XHVREWQYKSXOPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3S/c1-13-9-10-18(14(2)11-13)25-22-15(3)19(23-25)20(26)21-12-16-7-5-6-8-17(16)24-29(4,27)28/h5-11,24H,12H2,1-4H3,(H,21,26).
What are the key properties of 2-(2,4-dimethylphenyl)-N-[[2-(methanesulfonamido)phenyl]methyl]-5-methyltriazole-4-carboxamide?
2-(2,4-dimethylphenyl)-N-[[2-(methanesulfonamido)phenyl]methyl]-5-methyltriazole-4-carboxamide has a molecular weight of 413.50 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethylphenyl)-N-[[2-(methanesulfonamido)phenyl]methyl]-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 46476234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).