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

C29H22Cl3FN4O2S2 — CID 4263795

IUPAC4-chloro-N-[1-[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]benzenesulfonamide
SMILESO=S(=O)(NC(Cc1ccccc1)c1nnc(SCc2ccc(F)cc2)n1-c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1
InChIInChI=1S/C29H22Cl3FN4O2S2/c30-21-8-13-24(14-9-21)41(38,39)36-26(16-19-4-2-1-3-5-19)28-34-35-29(40-18-20-6-11-23(33)12-7-20)37(28)27-15-10-22(31)17-25(27)32/h1-15,17,26,36H,16,18H2
InChIKeyKHYGUXUEMNEWHW-UHFFFAOYSA-N
MW648.01 g/mol
LogP7.92
Rot. Bonds10

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

4-chloro-N-[1-[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]benzenesulfonamide (PubChem CID 4263795) has the molecular formula C29H22Cl3FN4O2S2 and a molecular weight of 648.01 g/mol. Its IUPAC name is 4-chloro-N-[1-[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[1-[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]benzenesulfonamide
PubChem CID4263795
Molecular FormulaC29H22Cl3FN4O2S2
Molecular Weight648.01 g/mol
Exact Mass646.02
IUPAC Name4-chloro-N-[1-[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]benzenesulfonamide
SMILESO=S(=O)(NC(Cc1ccccc1)c1nnc(SCc2ccc(F)cc2)n1-c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1
InChIInChI=1S/C29H22Cl3FN4O2S2/c30-21-8-13-24(14-9-21)41(38,39)36-26(16-19-4-2-1-3-5-19)28-34-35-29(40-18-20-6-11-23(33)12-7-20)37(28)27-15-10-22(31)17-25(27)32/h1-15,17,26,36H,16,18H2
InChIKeyKHYGUXUEMNEWHW-UHFFFAOYSA-N
XLogP7.92
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.01
LogP ≤ 57.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-chloro-N-[1-[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]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-[1-[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-4-fluorobenzenesulfonamide
CID 4239518
N-[1-[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-2-phenylmethoxyacetamide
CID 4668939
2,5-dichloro-N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]benzenesulfonamide
CID 3950502
N-[1-[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-2-(4-methoxyphenyl)acetamide
CID 3911297
1-[1-[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(4-methylphenyl)urea
CID 4555168
N-[1-[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]nonanamide
CID 3302431
N-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-2,2-dichloroacetamide
CID 42748700
N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]benzenesulfonamide
CID 4045549
N-[1-[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]methanesulfonamide
CID 42747087
1-benzyl-3-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]urea
CID 3939161
4-chloro-N-[1-[4-(5-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]benzamide
CID 42746747
N-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-2-bromobenzamide
CID 42746726

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[1-[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]benzenesulfonamide (CID 4263795) is 4-chloro-N-[1-[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[1-[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[1-[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]benzenesulfonamide is O=S(=O)(NC(Cc1ccccc1)c1nnc(SCc2ccc(F)cc2)n1-c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[1-[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]benzenesulfonamide?
The InChIKey is KHYGUXUEMNEWHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22Cl3FN4O2S2/c30-21-8-13-24(14-9-21)41(38,39)36-26(16-19-4-2-1-3-5-19)28-34-35-29(40-18-20-6-11-23(33)12-7-20)37(28)27-15-10-22(31)17-25(27)32/h1-15,17,26,36H,16,18H2.
What are the key properties of 4-chloro-N-[1-[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]benzenesulfonamide?
4-chloro-N-[1-[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]benzenesulfonamide has a molecular weight of 648.01 g/mol, XLogP of 7.92, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]benzenesulfonamide is sourced from PubChem (CID 4263795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).