4-fluoro-N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]benzenesulfonamide

C18H13FN4O3S2 — CID 1094880

IUPAC4-fluoro-N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]benzenesulfonamide
SMILESO=S(=O)(Nc1cc(Sc2ncn[nH]2)c(O)c2ccccc12)c1ccc(F)cc1
InChIInChI=1S/C18H13FN4O3S2/c19-11-5-7-12(8-6-11)28(25,26)23-15-9-16(27-18-20-10-21-22-18)17(24)14-4-2-1-3-13(14)15/h1-10,23-24H,(H,20,21,22)
InChIKeyNIDNCFYOVWQKEO-UHFFFAOYSA-N
MW416.46 g/mol
LogP3.75
Rot. Bonds5

About 4-fluoro-N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]benzenesulfonamide

4-fluoro-N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]benzenesulfonamide (PubChem CID 1094880) has the molecular formula C18H13FN4O3S2 and a molecular weight of 416.46 g/mol. Its IUPAC name is 4-fluoro-N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]benzenesulfonamide
PubChem CID1094880
Molecular FormulaC18H13FN4O3S2
Molecular Weight416.46 g/mol
Exact Mass416.04
IUPAC Name4-fluoro-N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]benzenesulfonamide
SMILESO=S(=O)(Nc1cc(Sc2ncn[nH]2)c(O)c2ccccc12)c1ccc(F)cc1
InChIInChI=1S/C18H13FN4O3S2/c19-11-5-7-12(8-6-11)28(25,26)23-15-9-16(27-18-20-10-21-22-18)17(24)14-4-2-1-3-13(14)15/h1-10,23-24H,(H,20,21,22)
InChIKeyNIDNCFYOVWQKEO-UHFFFAOYSA-N
XLogP3.75
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_B(41)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]benzenesulfonamide?
The IUPAC name of 4-fluoro-N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]benzenesulfonamide (CID 1094880) is 4-fluoro-N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]benzenesulfonamide is O=S(=O)(Nc1cc(Sc2ncn[nH]2)c(O)c2ccccc12)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]benzenesulfonamide?
The InChIKey is NIDNCFYOVWQKEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN4O3S2/c19-11-5-7-12(8-6-11)28(25,26)23-15-9-16(27-18-20-10-21-22-18)17(24)14-4-2-1-3-13(14)15/h1-10,23-24H,(H,20,21,22).
What are the key properties of 4-fluoro-N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]benzenesulfonamide?
4-fluoro-N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]benzenesulfonamide has a molecular weight of 416.46 g/mol, XLogP of 3.75, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]benzenesulfonamide is sourced from PubChem (CID 1094880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).