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

C23H18Cl4N4O2S2 — CID 4016754

IUPAC2,5-dichloro-N-[[4-(2,4-dichlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzenesulfonamide
SMILESCc1ccccc1CSc1nnc(CNS(=O)(=O)c2cc(Cl)ccc2Cl)n1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C23H18Cl4N4O2S2/c1-14-4-2-3-5-15(14)13-34-23-30-29-22(31(23)20-9-7-16(24)10-19(20)27)12-28-35(32,33)21-11-17(25)6-8-18(21)26/h2-11,28H,12-13H2,1H3
InChIKeyCSAHFDQLHWJNKY-UHFFFAOYSA-N
MW588.37 g/mol
LogP6.96
Rot. Bonds8

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

2,5-dichloro-N-[[4-(2,4-dichlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzenesulfonamide (PubChem CID 4016754) has the molecular formula C23H18Cl4N4O2S2 and a molecular weight of 588.37 g/mol. Its IUPAC name is 2,5-dichloro-N-[[4-(2,4-dichlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name2,5-dichloro-N-[[4-(2,4-dichlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzenesulfonamide
PubChem CID4016754
Molecular FormulaC23H18Cl4N4O2S2
Molecular Weight588.37 g/mol
Exact Mass585.96
IUPAC Name2,5-dichloro-N-[[4-(2,4-dichlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzenesulfonamide
SMILESCc1ccccc1CSc1nnc(CNS(=O)(=O)c2cc(Cl)ccc2Cl)n1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C23H18Cl4N4O2S2/c1-14-4-2-3-5-15(14)13-34-23-30-29-22(31(23)20-9-7-16(24)10-19(20)27)12-28-35(32,33)21-11-17(25)6-8-18(21)26/h2-11,28H,12-13H2,1H3
InChIKeyCSAHFDQLHWJNKY-UHFFFAOYSA-N
XLogP6.96
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.37
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2,4-dichloro-N-[[4-(2,4-dichlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 4237159
2-chloro-N-[[4-(2,5-dichlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]acetamide
CID 1065091
1-tert-butyl-3-[[4-(2,5-dichlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]urea
CID 1065949
1-[[4-(2,4-dichlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(4-nitrophenyl)urea
CID 42753423
1-[[4-(2,4-dichlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(2,4-dimethoxyphenyl)urea
CID 4574276
N-[[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2,2-diphenylacetamide
CID 4682307
1-[[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-ethylurea
CID 1065859
1-[[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(2,6-dichlorophenyl)urea
CID 3439400
1-[[4-(2,5-dichlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 3637598
N-[[4-(2,5-dichlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-thiophen-2-ylacetamide
CID 1065097
4-chloro-N-[1-[4-(2,4-dichlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide
CID 4649650
N-[[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-tert-butylbenzenesulfonamide
CID 42747155

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-[[4-(2,4-dichlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzenesulfonamide?
The IUPAC name of 2,5-dichloro-N-[[4-(2,4-dichlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzenesulfonamide (CID 4016754) is 2,5-dichloro-N-[[4-(2,4-dichlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 2,5-dichloro-N-[[4-(2,4-dichlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzenesulfonamide?
The canonical SMILES for 2,5-dichloro-N-[[4-(2,4-dichlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzenesulfonamide is Cc1ccccc1CSc1nnc(CNS(=O)(=O)c2cc(Cl)ccc2Cl)n1-c1ccc(Cl)cc1Cl.
What is the InChIKey of 2,5-dichloro-N-[[4-(2,4-dichlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzenesulfonamide?
The InChIKey is CSAHFDQLHWJNKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl4N4O2S2/c1-14-4-2-3-5-15(14)13-34-23-30-29-22(31(23)20-9-7-16(24)10-19(20)27)12-28-35(32,33)21-11-17(25)6-8-18(21)26/h2-11,28H,12-13H2,1H3.
What are the key properties of 2,5-dichloro-N-[[4-(2,4-dichlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzenesulfonamide?
2,5-dichloro-N-[[4-(2,4-dichlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzenesulfonamide has a molecular weight of 588.37 g/mol, XLogP of 6.96, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-[[4-(2,4-dichlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 4016754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).