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

C19H12ClF3N4O3S2 — CID 58565501

IUPAC4-chloro-N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]-3-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(Nc1cc(Sc2ncn[nH]2)c(O)c2ccccc12)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C19H12ClF3N4O3S2/c20-14-6-5-10(7-13(14)19(21,22)23)32(29,30)27-15-8-16(31-18-24-9-25-26-18)17(28)12-4-2-1-3-11(12)15/h1-9,27-28H,(H,24,25,26)
InChIKeyLLWSHMZQVCHJAF-UHFFFAOYSA-N
MW500.91 g/mol
LogP5.29
Rot. Bonds5

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

4-chloro-N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 58565501) has the molecular formula C19H12ClF3N4O3S2 and a molecular weight of 500.91 g/mol. Its IUPAC name is 4-chloro-N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID58565501
Molecular FormulaC19H12ClF3N4O3S2
Molecular Weight500.91 g/mol
Exact Mass500.00
IUPAC Name4-chloro-N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]-3-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(Nc1cc(Sc2ncn[nH]2)c(O)c2ccccc12)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C19H12ClF3N4O3S2/c20-14-6-5-10(7-13(14)19(21,22)23)32(29,30)27-15-8-16(31-18-24-9-25-26-18)17(28)12-4-2-1-3-11(12)15/h1-9,27-28H,(H,24,25,26)
InChIKeyLLWSHMZQVCHJAF-UHFFFAOYSA-N
XLogP5.29
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.91
LogP ≤ 55.29
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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Related Compounds

4-tert-butyl-N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]benzenesulfonamide
CID 2133807
4-bromo-N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]benzenesulfonamide;ethane
CID 144610825
N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]-4-nitrobenzenesulfonamide
CID 58565762
N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]-2,3-dimethylbenzenesulfonamide
CID 58565744
4-bromo-N-(4-hydroxy-3-phenylsulfanylnaphthalen-1-yl)-3-(trifluoromethyl)benzenesulfonamide
CID 58565705
N-(3-chloro-4-hydroxynaphthalen-1-yl)-4-hydroxy-3-(trifluoromethyl)benzenesulfonamide
CID 144778852
[3-[[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]sulfamoyl]-4-methylphenyl]-methyl-oxoazanium
CID 143906897
2-amino-3-[(1Z)-buta-1,3-dienyl]-N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]benzenesulfonamide
CID 89122569
4-chloro-N-[4-hydroxy-3-(4-methylphenyl)sulfanylnaphthalen-1-yl]-3-methylbenzenesulfonamide
CID 25040306
N-(3-chloro-4-hydroxynaphthalen-1-yl)-4-(trifluoromethyl)benzenesulfonamide
CID 58565728
4-chloro-N-[2,4-dichloro-5-(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide
CID 54115765
N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]-4-nitrobenzamide
CID 71699045

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]-3-(trifluoromethyl)benzenesulfonamide (CID 58565501) is 4-chloro-N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]-3-(trifluoromethyl)benzenesulfonamide is O=S(=O)(Nc1cc(Sc2ncn[nH]2)c(O)c2ccccc12)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 4-chloro-N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is LLWSHMZQVCHJAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClF3N4O3S2/c20-14-6-5-10(7-13(14)19(21,22)23)32(29,30)27-15-8-16(31-18-24-9-25-26-18)17(28)12-4-2-1-3-11(12)15/h1-9,27-28H,(H,24,25,26).
What are the key properties of 4-chloro-N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]-3-(trifluoromethyl)benzenesulfonamide?
4-chloro-N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 500.91 g/mol, XLogP of 5.29, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 58565501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).