N,N-dibenzyl-4-[5-ethylsulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]benzenesulfonamide

C30H27FN4O2S2 — CID 23658868

IUPACN,N-dibenzyl-4-[5-ethylsulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]benzenesulfonamide
SMILESCCSc1nnc(-c2ccc(S(=O)(=O)N(Cc3ccccc3)Cc3ccccc3)cc2)n1-c1ccc(F)cc1
InChIInChI=1S/C30H27FN4O2S2/c1-2-38-30-33-32-29(35(30)27-17-15-26(31)16-18-27)25-13-19-28(20-14-25)39(36,37)34(21-23-9-5-3-6-10-23)22-24-11-7-4-8-12-24/h3-20H,2,21-22H2,1H3
InChIKeyORZHEZKKAJWPFE-UHFFFAOYSA-N
MW558.70 g/mol
LogP6.58
Rot. Bonds10

About N,N-dibenzyl-4-[5-ethylsulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]benzenesulfonamide

N,N-dibenzyl-4-[5-ethylsulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]benzenesulfonamide (PubChem CID 23658868) has the molecular formula C30H27FN4O2S2 and a molecular weight of 558.70 g/mol. Its IUPAC name is N,N-dibenzyl-4-[5-ethylsulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]benzenesulfonamide.

Molecular Properties

Compound NameN,N-dibenzyl-4-[5-ethylsulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]benzenesulfonamide
PubChem CID23658868
Molecular FormulaC30H27FN4O2S2
Molecular Weight558.70 g/mol
Exact Mass558.16
IUPAC NameN,N-dibenzyl-4-[5-ethylsulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]benzenesulfonamide
SMILESCCSc1nnc(-c2ccc(S(=O)(=O)N(Cc3ccccc3)Cc3ccccc3)cc2)n1-c1ccc(F)cc1
InChIInChI=1S/C30H27FN4O2S2/c1-2-38-30-33-32-29(35(30)27-17-15-26(31)16-18-27)25-13-19-28(20-14-25)39(36,37)34(21-23-9-5-3-6-10-23)22-24-11-7-4-8-12-24/h3-20H,2,21-22H2,1H3
InChIKeyORZHEZKKAJWPFE-UHFFFAOYSA-N
XLogP6.58
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.70
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N,N-dibenzyl-4-[2-ethylsulfanyl-3-(4-methylphenyl)imidazol-4-yl]benzenesulfonamide
CID 139217175
3-benzylsulfanyl-5-(4-fluorophenyl)-4-phenyl-1,2,4-triazole
CID 2358983
3-ethylsulfanyl-4,5-diphenyl-1,2,4-triazole
CID 893283
N,N-dibenzyl-4-[3-(4-fluorophenyl)-2-oxo-1,3-oxazol-4-yl]benzenesulfonamide
CID 10720596
N,N-dibenzyl-4-[3-(4-chlorophenyl)-2-methylsulfanylimidazol-4-yl]benzenesulfonamide
CID 139217178
ethyl 2-[[5-(4-fluorophenyl)-4-(4-sulfamoylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 166594904
2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide
CID 16518564
2-[[5-[3-(diethylsulfamoyl)phenyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 2381467
2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 35960322
N-[(4-fluorophenyl)methyl]-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 112781856
2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol
CID 17457233
3-benzylsulfanyl-5-(3-fluorophenyl)-4-(4-fluorophenyl)-1,2,4-triazole
CID 82017658

Frequently Asked Questions

What is the IUPAC name of N,N-dibenzyl-4-[5-ethylsulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]benzenesulfonamide?
The IUPAC name of N,N-dibenzyl-4-[5-ethylsulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]benzenesulfonamide (CID 23658868) is N,N-dibenzyl-4-[5-ethylsulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]benzenesulfonamide.
What is the SMILES notation for N,N-dibenzyl-4-[5-ethylsulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]benzenesulfonamide?
The canonical SMILES for N,N-dibenzyl-4-[5-ethylsulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]benzenesulfonamide is CCSc1nnc(-c2ccc(S(=O)(=O)N(Cc3ccccc3)Cc3ccccc3)cc2)n1-c1ccc(F)cc1.
What is the InChIKey of N,N-dibenzyl-4-[5-ethylsulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]benzenesulfonamide?
The InChIKey is ORZHEZKKAJWPFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FN4O2S2/c1-2-38-30-33-32-29(35(30)27-17-15-26(31)16-18-27)25-13-19-28(20-14-25)39(36,37)34(21-23-9-5-3-6-10-23)22-24-11-7-4-8-12-24/h3-20H,2,21-22H2,1H3.
What are the key properties of N,N-dibenzyl-4-[5-ethylsulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]benzenesulfonamide?
N,N-dibenzyl-4-[5-ethylsulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]benzenesulfonamide has a molecular weight of 558.70 g/mol, XLogP of 6.58, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibenzyl-4-[5-ethylsulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]benzenesulfonamide is sourced from PubChem (CID 23658868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).