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

C19H19FN4O3S — CID 53090444

IUPAC4-acetyl-N-[2-[5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
SMILESCC(=O)c1ccc(S(=O)(=O)NCCc2n[nH]c(Cc3cccc(F)c3)n2)cc1
InChIInChI=1S/C19H19FN4O3S/c1-13(25)15-5-7-17(8-6-15)28(26,27)21-10-9-18-22-19(24-23-18)12-14-3-2-4-16(20)11-14/h2-8,11,21H,9-10,12H2,1H3,(H,22,23,24)
InChIKeyWIZVVBJXCZUHIN-UHFFFAOYSA-N
MW402.45 g/mol
LogP2.26
Rot. Bonds8

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

4-acetyl-N-[2-[5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide (PubChem CID 53090444) has the molecular formula C19H19FN4O3S and a molecular weight of 402.45 g/mol. Its IUPAC name is 4-acetyl-N-[2-[5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-acetyl-N-[2-[5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
PubChem CID53090444
Molecular FormulaC19H19FN4O3S
Molecular Weight402.45 g/mol
Exact Mass402.12
IUPAC Name4-acetyl-N-[2-[5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
SMILESCC(=O)c1ccc(S(=O)(=O)NCCc2n[nH]c(Cc3cccc(F)c3)n2)cc1
InChIInChI=1S/C19H19FN4O3S/c1-13(25)15-5-7-17(8-6-15)28(26,27)21-10-9-18-22-19(24-23-18)12-14-3-2-4-16(20)11-14/h2-8,11,21H,9-10,12H2,1H3,(H,22,23,24)
InChIKeyWIZVVBJXCZUHIN-UHFFFAOYSA-N
XLogP2.26
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-[2-[5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide?
The IUPAC name of 4-acetyl-N-[2-[5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide (CID 53090444) is 4-acetyl-N-[2-[5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-acetyl-N-[2-[5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide?
The canonical SMILES for 4-acetyl-N-[2-[5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide is CC(=O)c1ccc(S(=O)(=O)NCCc2n[nH]c(Cc3cccc(F)c3)n2)cc1.
What is the InChIKey of 4-acetyl-N-[2-[5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide?
The InChIKey is WIZVVBJXCZUHIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN4O3S/c1-13(25)15-5-7-17(8-6-15)28(26,27)21-10-9-18-22-19(24-23-18)12-14-3-2-4-16(20)11-14/h2-8,11,21H,9-10,12H2,1H3,(H,22,23,24).
What are the key properties of 4-acetyl-N-[2-[5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide?
4-acetyl-N-[2-[5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide has a molecular weight of 402.45 g/mol, XLogP of 2.26, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-[2-[5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide is sourced from PubChem (CID 53090444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).