N-(2-chloro-5-methylsulfonylphenyl)-2-[[5-oxo-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

C16H19ClN4O5S2 — CID 41176111

IUPACN-(2-chloro-5-methylsulfonylphenyl)-2-[[5-oxo-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCS(=O)(=O)c1ccc(Cl)c(NC(=O)CSc2n[nH]c(=O)n2C[C@@H]2CCCO2)c1
InChIInChI=1S/C16H19ClN4O5S2/c1-28(24,25)11-4-5-12(17)13(7-11)18-14(22)9-27-16-20-19-15(23)21(16)8-10-3-2-6-26-10/h4-5,7,10H,2-3,6,8-9H2,1H3,(H,18,22)(H,19,23)/t10-/m0/s1
InChIKeyKOAAGYHJPRCJAP-JTQLQIEISA-N
MW446.94 g/mol
LogP1.54
Rot. Bonds7

About N-(2-chloro-5-methylsulfonylphenyl)-2-[[5-oxo-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(2-chloro-5-methylsulfonylphenyl)-2-[[5-oxo-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 41176111) has the molecular formula C16H19ClN4O5S2 and a molecular weight of 446.94 g/mol. Its IUPAC name is N-(2-chloro-5-methylsulfonylphenyl)-2-[[5-oxo-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-chloro-5-methylsulfonylphenyl)-2-[[5-oxo-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID41176111
Molecular FormulaC16H19ClN4O5S2
Molecular Weight446.94 g/mol
Exact Mass446.05
IUPAC NameN-(2-chloro-5-methylsulfonylphenyl)-2-[[5-oxo-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCS(=O)(=O)c1ccc(Cl)c(NC(=O)CSc2n[nH]c(=O)n2C[C@@H]2CCCO2)c1
InChIInChI=1S/C16H19ClN4O5S2/c1-28(24,25)11-4-5-12(17)13(7-11)18-14(22)9-27-16-20-19-15(23)21(16)8-10-3-2-6-26-10/h4-5,7,10H,2-3,6,8-9H2,1H3,(H,18,22)(H,19,23)/t10-/m0/s1
InChIKeyKOAAGYHJPRCJAP-JTQLQIEISA-N
XLogP1.54
TPSA123.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.94
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-(2-chloro-5-methylsulfonylphenyl)-2-[[5-oxo-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-chloro-4-methylphenyl)-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 51141479
N-(2,4-dimethylphenyl)-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 51141512
N-(2,3-dimethylphenyl)-2-[[5-oxo-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41090273
N-[(1S)-1-(3,4-dichlorophenyl)ethyl]-2-[[5-oxo-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 26010038
2-[[2-[[5-oxo-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 8892140
2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 51141494
2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide
CID 51141335
N-[1-(2-chlorophenyl)ethyl]-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 51141549
N-(2-ethyl-6-methylphenyl)-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 51141362
methyl N-[2-[[5-oxo-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate
CID 9376162
N-ethyl-3-[[2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 55401381
N-[2-chloro-5-(dimethylsulfamoyl)phenyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3290352

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-5-methylsulfonylphenyl)-2-[[5-oxo-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-chloro-5-methylsulfonylphenyl)-2-[[5-oxo-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 41176111) is N-(2-chloro-5-methylsulfonylphenyl)-2-[[5-oxo-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-chloro-5-methylsulfonylphenyl)-2-[[5-oxo-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-chloro-5-methylsulfonylphenyl)-2-[[5-oxo-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is CS(=O)(=O)c1ccc(Cl)c(NC(=O)CSc2n[nH]c(=O)n2C[C@@H]2CCCO2)c1.
What is the InChIKey of N-(2-chloro-5-methylsulfonylphenyl)-2-[[5-oxo-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is KOAAGYHJPRCJAP-JTQLQIEISA-N. The full InChI is InChI=1S/C16H19ClN4O5S2/c1-28(24,25)11-4-5-12(17)13(7-11)18-14(22)9-27-16-20-19-15(23)21(16)8-10-3-2-6-26-10/h4-5,7,10H,2-3,6,8-9H2,1H3,(H,18,22)(H,19,23)/t10-/m0/s1.
What are the key properties of N-(2-chloro-5-methylsulfonylphenyl)-2-[[5-oxo-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2-chloro-5-methylsulfonylphenyl)-2-[[5-oxo-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 446.94 g/mol, XLogP of 1.54, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-5-methylsulfonylphenyl)-2-[[5-oxo-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 41176111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).