N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-2,5-dimethylbenzenesulfonamide

C17H16Cl2N4O2S — CID 22772192

IUPACN-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-2,5-dimethylbenzenesulfonamide
SMILESCc1ccc(C)c(S(=O)(=O)Nc2ncn(Cc3c(Cl)cccc3Cl)n2)c1
InChIInChI=1S/C17H16Cl2N4O2S/c1-11-6-7-12(2)16(8-11)26(24,25)22-17-20-10-23(21-17)9-13-14(18)4-3-5-15(13)19/h3-8,10H,9H2,1-2H3,(H,21,22)
InChIKeyGPMWCLHUPAWPMV-UHFFFAOYSA-N
MW411.31 g/mol
LogP4.05
Rot. Bonds5

About N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-2,5-dimethylbenzenesulfonamide

N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-2,5-dimethylbenzenesulfonamide (PubChem CID 22772192) has the molecular formula C17H16Cl2N4O2S and a molecular weight of 411.31 g/mol. Its IUPAC name is N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-2,5-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-2,5-dimethylbenzenesulfonamide
PubChem CID22772192
Molecular FormulaC17H16Cl2N4O2S
Molecular Weight411.31 g/mol
Exact Mass410.04
IUPAC NameN-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-2,5-dimethylbenzenesulfonamide
SMILESCc1ccc(C)c(S(=O)(=O)Nc2ncn(Cc3c(Cl)cccc3Cl)n2)c1
InChIInChI=1S/C17H16Cl2N4O2S/c1-11-6-7-12(2)16(8-11)26(24,25)22-17-20-10-23(21-17)9-13-14(18)4-3-5-15(13)19/h3-8,10H,9H2,1-2H3,(H,21,22)
InChIKeyGPMWCLHUPAWPMV-UHFFFAOYSA-N
XLogP4.05
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.31
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1-benzyl-1,2,4-triazol-3-yl)-2,5-dimethylbenzenesulfonamide
CID 4775772
2,5-dichloro-N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide
CID 22772197
4-chloro-N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2,5-dimethylbenzenesulfonamide
CID 22772098
N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-ethyl-5-methylpyrazole-4-sulfonamide
CID 17022737
N-(2,6-dimethylphenyl)-2,5-dimethylbenzenesulfonamide
CID 8504690
N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide
CID 22771721
N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1,5-dimethylpyrazole-4-sulfonamide
CID 22771887
N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]naphthalene-2-sulfonamide
CID 4775494
N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]methanesulfonamide
CID 22771959
N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-4-propan-2-ylbenzenesulfonamide
CID 22771727
N-(5-chloro-2-pyridinyl)-2,5-dimethylbenzenesulfonamide
CID 8523459
N-(6-chloro-5-methyl-3-pyridinyl)-2,5-dimethylbenzenesulfonamide
CID 103744880

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-2,5-dimethylbenzenesulfonamide?
The IUPAC name of N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-2,5-dimethylbenzenesulfonamide (CID 22772192) is N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-2,5-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-2,5-dimethylbenzenesulfonamide?
The canonical SMILES for N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-2,5-dimethylbenzenesulfonamide is Cc1ccc(C)c(S(=O)(=O)Nc2ncn(Cc3c(Cl)cccc3Cl)n2)c1.
What is the InChIKey of N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-2,5-dimethylbenzenesulfonamide?
The InChIKey is GPMWCLHUPAWPMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2N4O2S/c1-11-6-7-12(2)16(8-11)26(24,25)22-17-20-10-23(21-17)9-13-14(18)4-3-5-15(13)19/h3-8,10H,9H2,1-2H3,(H,21,22).
What are the key properties of N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-2,5-dimethylbenzenesulfonamide?
N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-2,5-dimethylbenzenesulfonamide has a molecular weight of 411.31 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-2,5-dimethylbenzenesulfonamide is sourced from PubChem (CID 22772192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).