2,6-difluoro-N-[2-[4-(4-fluorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide

C24H21F3N4O2S2 — CID 26340670

IUPAC2,6-difluoro-N-[2-[4-(4-fluorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
SMILESCc1ccccc1CSc1nnc(CCNS(=O)(=O)c2c(F)cccc2F)n1-c1ccc(F)cc1
InChIInChI=1S/C24H21F3N4O2S2/c1-16-5-2-3-6-17(16)15-34-24-30-29-22(31(24)19-11-9-18(25)10-12-19)13-14-28-35(32,33)23-20(26)7-4-8-21(23)27/h2-12,28H,13-15H2,1H3
InChIKeyOGRUUXMMPKKZMJ-UHFFFAOYSA-N
MW518.59 g/mol
LogP4.81
Rot. Bonds9

About 2,6-difluoro-N-[2-[4-(4-fluorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide

2,6-difluoro-N-[2-[4-(4-fluorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide (PubChem CID 26340670) has the molecular formula C24H21F3N4O2S2 and a molecular weight of 518.59 g/mol. Its IUPAC name is 2,6-difluoro-N-[2-[4-(4-fluorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name2,6-difluoro-N-[2-[4-(4-fluorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
PubChem CID26340670
Molecular FormulaC24H21F3N4O2S2
Molecular Weight518.59 g/mol
Exact Mass518.11
IUPAC Name2,6-difluoro-N-[2-[4-(4-fluorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
SMILESCc1ccccc1CSc1nnc(CCNS(=O)(=O)c2c(F)cccc2F)n1-c1ccc(F)cc1
InChIInChI=1S/C24H21F3N4O2S2/c1-16-5-2-3-6-17(16)15-34-24-30-29-22(31(24)19-11-9-18(25)10-12-19)13-14-28-35(32,33)23-20(26)7-4-8-21(23)27/h2-12,28H,13-15H2,1H3
InChIKeyOGRUUXMMPKKZMJ-UHFFFAOYSA-N
XLogP4.81
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.59
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[4-(4-fluorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3,5-dimethoxybenzamide
CID 42439896
N-[2-[4-(4-fluorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2-[(4S)-2-oxo-4-phenylpyrrolidin-1-yl]acetamide
CID 98150729
3-benzyl-4-(4-fluorophenyl)-5-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazole
CID 126112275
N-[[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]propanamide
CID 42756224
4-[4-(3-chlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-[(4-fluorophenyl)methyl]butanamide
CID 59856044
N-[[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-fluorobenzenesulfonamide
CID 3616206
2,5-dichloro-N-[[4-(2,4-dichlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzenesulfonamide
CID 4016754
3-(benzenesulfonylmethyl)-5-[(2-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 23406812
6-[[4-(4-chlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione
CID 4251713
4-chloro-N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzenesulfonamide
CID 42750546
3,3-dimethyl-N-[[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]butanamide
CID 1065041
N-[[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-phenylmethoxyacetamide
CID 1065050

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[2-[4-(4-fluorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide?
The IUPAC name of 2,6-difluoro-N-[2-[4-(4-fluorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide (CID 26340670) is 2,6-difluoro-N-[2-[4-(4-fluorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide.
What is the SMILES notation for 2,6-difluoro-N-[2-[4-(4-fluorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide?
The canonical SMILES for 2,6-difluoro-N-[2-[4-(4-fluorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide is Cc1ccccc1CSc1nnc(CCNS(=O)(=O)c2c(F)cccc2F)n1-c1ccc(F)cc1.
What is the InChIKey of 2,6-difluoro-N-[2-[4-(4-fluorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide?
The InChIKey is OGRUUXMMPKKZMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N4O2S2/c1-16-5-2-3-6-17(16)15-34-24-30-29-22(31(24)19-11-9-18(25)10-12-19)13-14-28-35(32,33)23-20(26)7-4-8-21(23)27/h2-12,28H,13-15H2,1H3.
What are the key properties of 2,6-difluoro-N-[2-[4-(4-fluorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide?
2,6-difluoro-N-[2-[4-(4-fluorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide has a molecular weight of 518.59 g/mol, XLogP of 4.81, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-[2-[4-(4-fluorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide is sourced from PubChem (CID 26340670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).