3-chloro-2-methyl-N-[2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]ethyl]benzenesulfonamide

C18H19ClN4O2S — CID 53008612

IUPAC3-chloro-2-methyl-N-[2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]ethyl]benzenesulfonamide
SMILESCc1ccc(-c2n[nH]c(CCNS(=O)(=O)c3cccc(Cl)c3C)n2)cc1
InChIInChI=1S/C18H19ClN4O2S/c1-12-6-8-14(9-7-12)18-21-17(22-23-18)10-11-20-26(24,25)16-5-3-4-15(19)13(16)2/h3-9,20H,10-11H2,1-2H3,(H,21,22,23)
InChIKeyPXFWMQBZFFNCGW-UHFFFAOYSA-N
MW390.90 g/mol
LogP3.26
Rot. Bonds6

About 3-chloro-2-methyl-N-[2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]ethyl]benzenesulfonamide

3-chloro-2-methyl-N-[2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]ethyl]benzenesulfonamide (PubChem CID 53008612) has the molecular formula C18H19ClN4O2S and a molecular weight of 390.90 g/mol. Its IUPAC name is 3-chloro-2-methyl-N-[2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-2-methyl-N-[2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]ethyl]benzenesulfonamide
PubChem CID53008612
Molecular FormulaC18H19ClN4O2S
Molecular Weight390.90 g/mol
Exact Mass390.09
IUPAC Name3-chloro-2-methyl-N-[2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]ethyl]benzenesulfonamide
SMILESCc1ccc(-c2n[nH]c(CCNS(=O)(=O)c3cccc(Cl)c3C)n2)cc1
InChIInChI=1S/C18H19ClN4O2S/c1-12-6-8-14(9-7-12)18-21-17(22-23-18)10-11-20-26(24,25)16-5-3-4-15(19)13(16)2/h3-9,20H,10-11H2,1-2H3,(H,21,22,23)
InChIKeyPXFWMQBZFFNCGW-UHFFFAOYSA-N
XLogP3.26
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.90
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-chloro-2-methyl-N-[2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]ethyl]benzenesulfonamide with MolForge

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Related Compounds

N-[2-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]ethyl]-2,4-dimethylbenzenesulfonamide
CID 53090292
N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 53090258
3-chloro-2-methyl-N-(2-thiophen-2-ylethyl)benzenesulfonamide
CID 21110298
4-methyl-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 53008569
N-[2-[(3-chloro-2-methylphenyl)sulfonylamino]ethyl]acetamide
CID 39621833
3-chloro-N-(6-hydroxyhexyl)-2-methylbenzenesulfonamide
CID 103918364
3-chloro-N-(4,5-dimethyl-1H-pyrazol-3-yl)-2-methylbenzenesulfonamide
CID 115698055
N-[2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]ethyl]butanamide
CID 50801460
5-[2-(4-methylphenyl)ethyl]-3-phenyl-1H-1,2,4-triazole
CID 62504307
N-[2-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]ethyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 53090291
3-chloro-N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]-2-methylbenzenesulfonamide
CID 122263199
3-chloro-N-[3-(cyclopropylamino)propyl]-2-methylbenzenesulfonamide
CID 43598659

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-methyl-N-[2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]ethyl]benzenesulfonamide?
The IUPAC name of 3-chloro-2-methyl-N-[2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]ethyl]benzenesulfonamide (CID 53008612) is 3-chloro-2-methyl-N-[2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]ethyl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-2-methyl-N-[2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]ethyl]benzenesulfonamide?
The canonical SMILES for 3-chloro-2-methyl-N-[2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]ethyl]benzenesulfonamide is Cc1ccc(-c2n[nH]c(CCNS(=O)(=O)c3cccc(Cl)c3C)n2)cc1.
What is the InChIKey of 3-chloro-2-methyl-N-[2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]ethyl]benzenesulfonamide?
The InChIKey is PXFWMQBZFFNCGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4O2S/c1-12-6-8-14(9-7-12)18-21-17(22-23-18)10-11-20-26(24,25)16-5-3-4-15(19)13(16)2/h3-9,20H,10-11H2,1-2H3,(H,21,22,23).
What are the key properties of 3-chloro-2-methyl-N-[2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]ethyl]benzenesulfonamide?
3-chloro-2-methyl-N-[2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]ethyl]benzenesulfonamide has a molecular weight of 390.90 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-methyl-N-[2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]ethyl]benzenesulfonamide is sourced from PubChem (CID 53008612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).