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

C23H20ClFN4O2S2 — CID 42750546

IUPAC4-chloro-N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzenesulfonamide
SMILESCc1ccc(-n2c(CNS(=O)(=O)c3ccc(Cl)cc3)nnc2SCc2ccc(F)cc2)cc1
InChIInChI=1S/C23H20ClFN4O2S2/c1-16-2-10-20(11-3-16)29-22(14-26-33(30,31)21-12-6-18(24)7-13-21)27-28-23(29)32-15-17-4-8-19(25)9-5-17/h2-13,26H,14-15H2,1H3
InChIKeyJKKBFUVZRNFFHC-UHFFFAOYSA-N
MW503.02 g/mol
LogP5.14
Rot. Bonds8

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

4-chloro-N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzenesulfonamide (PubChem CID 42750546) has the molecular formula C23H20ClFN4O2S2 and a molecular weight of 503.02 g/mol. Its IUPAC name is 4-chloro-N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzenesulfonamide
PubChem CID42750546
Molecular FormulaC23H20ClFN4O2S2
Molecular Weight503.02 g/mol
Exact Mass502.07
IUPAC Name4-chloro-N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzenesulfonamide
SMILESCc1ccc(-n2c(CNS(=O)(=O)c3ccc(Cl)cc3)nnc2SCc2ccc(F)cc2)cc1
InChIInChI=1S/C23H20ClFN4O2S2/c1-16-2-10-20(11-3-16)29-22(14-26-33(30,31)21-12-6-18(24)7-13-21)27-28-23(29)32-15-17-4-8-19(25)9-5-17/h2-13,26H,14-15H2,1H3
InChIKeyJKKBFUVZRNFFHC-UHFFFAOYSA-N
XLogP5.14
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.02
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-chloro-N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzenesulfonamide 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-[[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-fluorobenzenesulfonamide
CID 3616206
3-[(4-fluorophenyl)methylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazole
CID 23407850
3-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-1,1-dimethylurea
CID 5181441
N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-methylbutanamide
CID 4026905
N-[[4-(2,5-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]methanesulfonamide
CID 42750563
4-(4-fluorophenyl)-3-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 126101237
4-(4-chlorophenyl)-3-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 126107611
N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-2-phenylbutanamide
CID 5097229
4-butyl-N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 3568194
N-[[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-tert-butylbenzenesulfonamide
CID 42747155
1-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-(4-methoxyphenyl)urea
CID 3877839
3-[(4-chlorophenoxy)methyl]-4-(4-methoxyphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 5225945

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzenesulfonamide (CID 42750546) is 4-chloro-N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzenesulfonamide is Cc1ccc(-n2c(CNS(=O)(=O)c3ccc(Cl)cc3)nnc2SCc2ccc(F)cc2)cc1.
What is the InChIKey of 4-chloro-N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzenesulfonamide?
The InChIKey is JKKBFUVZRNFFHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN4O2S2/c1-16-2-10-20(11-3-16)29-22(14-26-33(30,31)21-12-6-18(24)7-13-21)27-28-23(29)32-15-17-4-8-19(25)9-5-17/h2-13,26H,14-15H2,1H3.
What are the key properties of 4-chloro-N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzenesulfonamide?
4-chloro-N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzenesulfonamide has a molecular weight of 503.02 g/mol, XLogP of 5.14, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 42750546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).