2-(3-methyl-N-methylsulfonylanilino)-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]acetamide

C13H17N5O4S — CID 137196590

IUPAC2-(3-methyl-N-methylsulfonylanilino)-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]acetamide
SMILESCc1cccc(N(CC(=O)NCc2n[nH]c(=O)[nH]2)S(C)(=O)=O)c1
InChIInChI=1S/C13H17N5O4S/c1-9-4-3-5-10(6-9)18(23(2,21)22)8-12(19)14-7-11-15-13(20)17-16-11/h3-6H,7-8H2,1-2H3,(H,14,19)(H2,15,16,17,20)
InChIKeyQIWJHFKZUYXSNK-UHFFFAOYSA-N
MW339.38 g/mol
LogP-0.51
Rot. Bonds6

About 2-(3-methyl-N-methylsulfonylanilino)-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]acetamide

2-(3-methyl-N-methylsulfonylanilino)-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]acetamide (PubChem CID 137196590) has the molecular formula C13H17N5O4S and a molecular weight of 339.38 g/mol. Its IUPAC name is 2-(3-methyl-N-methylsulfonylanilino)-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]acetamide.

Molecular Properties

Compound Name2-(3-methyl-N-methylsulfonylanilino)-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]acetamide
PubChem CID137196590
Molecular FormulaC13H17N5O4S
Molecular Weight339.38 g/mol
Exact Mass339.10
IUPAC Name2-(3-methyl-N-methylsulfonylanilino)-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]acetamide
SMILESCc1cccc(N(CC(=O)NCc2n[nH]c(=O)[nH]2)S(C)(=O)=O)c1
InChIInChI=1S/C13H17N5O4S/c1-9-4-3-5-10(6-9)18(23(2,21)22)8-12(19)14-7-11-15-13(20)17-16-11/h3-6H,7-8H2,1-2H3,(H,14,19)(H2,15,16,17,20)
InChIKeyQIWJHFKZUYXSNK-UHFFFAOYSA-N
XLogP-0.51
TPSA128.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.38
LogP ≤ 5-0.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-fluorophenyl)methyl]-2-(3-methyl-N-methylsulfonylanilino)acetamide
CID 28635475
2-(3-methyl-N-methylsulfonylanilino)-N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)acetamide
CID 46987196
2-(3-methyl-N-methylsulfonylanilino)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 1144931
N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2-(3-methyl-N-methylsulfonylanilino)acetamide
CID 43876048
2-(3-methyl-N-methylsulfonylanilino)-N-(2-morpholin-4-ylethyl)acetamide
CID 6493657
2-(3-methyl-N-methylsulfonylanilino)-N-(3-morpholin-4-ylpropyl)acetamide
CID 6494051
N-benzyl-4-(3-methyl-N-methylsulfonylanilino)butanamide
CID 53285343
N-(2-benzylsulfanylethyl)-2-(3-methyl-N-methylsulfonylanilino)acetamide
CID 3143366
2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(4-methylphenyl)methyl]acetamide
CID 2279432
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-methyl-N-methylsulfonylanilino)acetamide
CID 1075752
2-(4-cyano-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]acetamide
CID 113157363
2-(3-methyl-N-methylsulfonylanilino)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 126031898

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-N-methylsulfonylanilino)-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]acetamide?
The IUPAC name of 2-(3-methyl-N-methylsulfonylanilino)-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]acetamide (CID 137196590) is 2-(3-methyl-N-methylsulfonylanilino)-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]acetamide.
What is the SMILES notation for 2-(3-methyl-N-methylsulfonylanilino)-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]acetamide?
The canonical SMILES for 2-(3-methyl-N-methylsulfonylanilino)-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]acetamide is Cc1cccc(N(CC(=O)NCc2n[nH]c(=O)[nH]2)S(C)(=O)=O)c1.
What is the InChIKey of 2-(3-methyl-N-methylsulfonylanilino)-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]acetamide?
The InChIKey is QIWJHFKZUYXSNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O4S/c1-9-4-3-5-10(6-9)18(23(2,21)22)8-12(19)14-7-11-15-13(20)17-16-11/h3-6H,7-8H2,1-2H3,(H,14,19)(H2,15,16,17,20).
What are the key properties of 2-(3-methyl-N-methylsulfonylanilino)-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]acetamide?
2-(3-methyl-N-methylsulfonylanilino)-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]acetamide has a molecular weight of 339.38 g/mol, XLogP of -0.51, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-N-methylsulfonylanilino)-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]acetamide is sourced from PubChem (CID 137196590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).