N-[1-[4-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-4-fluorobenzenesulfonamide

C25H24F2N4O2S2 — CID 3571233

IUPACN-[1-[4-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-4-fluorobenzenesulfonamide
SMILESCCn1c(SCc2cccc(F)c2)nnc1C(Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C25H24F2N4O2S2/c1-2-31-24(28-29-25(31)34-17-19-9-6-10-21(27)15-19)23(16-18-7-4-3-5-8-18)30-35(32,33)22-13-11-20(26)12-14-22/h3-15,23,30H,2,16-17H2,1H3
InChIKeyNEFZWCNYEMIYCM-UHFFFAOYSA-N
MW514.62 g/mol
LogP5.13
Rot. Bonds10

About N-[1-[4-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-4-fluorobenzenesulfonamide

N-[1-[4-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-4-fluorobenzenesulfonamide (PubChem CID 3571233) has the molecular formula C25H24F2N4O2S2 and a molecular weight of 514.62 g/mol. Its IUPAC name is N-[1-[4-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[1-[4-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-4-fluorobenzenesulfonamide
PubChem CID3571233
Molecular FormulaC25H24F2N4O2S2
Molecular Weight514.62 g/mol
Exact Mass514.13
IUPAC NameN-[1-[4-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-4-fluorobenzenesulfonamide
SMILESCCn1c(SCc2cccc(F)c2)nnc1C(Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C25H24F2N4O2S2/c1-2-31-24(28-29-25(31)34-17-19-9-6-10-21(27)15-19)23(16-18-7-4-3-5-8-18)30-35(32,33)22-13-11-20(26)12-14-22/h3-15,23,30H,2,16-17H2,1H3
InChIKeyNEFZWCNYEMIYCM-UHFFFAOYSA-N
XLogP5.13
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.62
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[1-[4-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-4-fluorobenzenesulfonamide (CID 3571233) is N-[1-[4-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[1-[4-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[1-[4-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-4-fluorobenzenesulfonamide is CCn1c(SCc2cccc(F)c2)nnc1C(Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of N-[1-[4-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-4-fluorobenzenesulfonamide?
The InChIKey is NEFZWCNYEMIYCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N4O2S2/c1-2-31-24(28-29-25(31)34-17-19-9-6-10-21(27)15-19)23(16-18-7-4-3-5-8-18)30-35(32,33)22-13-11-20(26)12-14-22/h3-15,23,30H,2,16-17H2,1H3.
What are the key properties of N-[1-[4-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-4-fluorobenzenesulfonamide?
N-[1-[4-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-4-fluorobenzenesulfonamide has a molecular weight of 514.62 g/mol, XLogP of 5.13, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 3571233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).