3,4-difluoro-N-[2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide

C17H15F3N4O2S — CID 53008635

IUPAC3,4-difluoro-N-[2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
SMILESO=S(=O)(NCCc1n[nH]c(Cc2ccc(F)cc2)n1)c1ccc(F)c(F)c1
InChIInChI=1S/C17H15F3N4O2S/c18-12-3-1-11(2-4-12)9-17-22-16(23-24-17)7-8-21-27(25,26)13-5-6-14(19)15(20)10-13/h1-6,10,21H,7-9H2,(H,22,23,24)
InChIKeyHKIUAIFLUISOJQ-UHFFFAOYSA-N
MW396.39 g/mol
LogP2.33
Rot. Bonds7

About 3,4-difluoro-N-[2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide

3,4-difluoro-N-[2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide (PubChem CID 53008635) has the molecular formula C17H15F3N4O2S and a molecular weight of 396.39 g/mol. Its IUPAC name is 3,4-difluoro-N-[2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3,4-difluoro-N-[2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
PubChem CID53008635
Molecular FormulaC17H15F3N4O2S
Molecular Weight396.39 g/mol
Exact Mass396.09
IUPAC Name3,4-difluoro-N-[2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
SMILESO=S(=O)(NCCc1n[nH]c(Cc2ccc(F)cc2)n1)c1ccc(F)c(F)c1
InChIInChI=1S/C17H15F3N4O2S/c18-12-3-1-11(2-4-12)9-17-22-16(23-24-17)7-8-21-27(25,26)13-5-6-14(19)15(20)10-13/h1-6,10,21H,7-9H2,(H,22,23,24)
InChIKeyHKIUAIFLUISOJQ-UHFFFAOYSA-N
XLogP2.33
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.39
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-N-[2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide?
The IUPAC name of 3,4-difluoro-N-[2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide (CID 53008635) is 3,4-difluoro-N-[2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide.
What is the SMILES notation for 3,4-difluoro-N-[2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide?
The canonical SMILES for 3,4-difluoro-N-[2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide is O=S(=O)(NCCc1n[nH]c(Cc2ccc(F)cc2)n1)c1ccc(F)c(F)c1.
What is the InChIKey of 3,4-difluoro-N-[2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide?
The InChIKey is HKIUAIFLUISOJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N4O2S/c18-12-3-1-11(2-4-12)9-17-22-16(23-24-17)7-8-21-27(25,26)13-5-6-14(19)15(20)10-13/h1-6,10,21H,7-9H2,(H,22,23,24).
What are the key properties of 3,4-difluoro-N-[2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide?
3,4-difluoro-N-[2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide has a molecular weight of 396.39 g/mol, XLogP of 2.33, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-N-[2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide is sourced from PubChem (CID 53008635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).