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

C20H18N4O3S2 — CID 58565744

IUPACN-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]-2,3-dimethylbenzenesulfonamide
SMILESCc1cccc(S(=O)(=O)Nc2cc(Sc3ncn[nH]3)c(O)c3ccccc23)c1C
InChIInChI=1S/C20H18N4O3S2/c1-12-6-5-9-18(13(12)2)29(26,27)24-16-10-17(28-20-21-11-22-23-20)19(25)15-8-4-3-7-14(15)16/h3-11,24-25H,1-2H3,(H,21,22,23)
InChIKeyQSRCLEKFORGYTE-UHFFFAOYSA-N
MW426.52 g/mol
LogP4.23
Rot. Bonds5

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

N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]-2,3-dimethylbenzenesulfonamide (PubChem CID 58565744) has the molecular formula C20H18N4O3S2 and a molecular weight of 426.52 g/mol. Its IUPAC name is N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]-2,3-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]-2,3-dimethylbenzenesulfonamide
PubChem CID58565744
Molecular FormulaC20H18N4O3S2
Molecular Weight426.52 g/mol
Exact Mass426.08
IUPAC NameN-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]-2,3-dimethylbenzenesulfonamide
SMILESCc1cccc(S(=O)(=O)Nc2cc(Sc3ncn[nH]3)c(O)c3ccccc23)c1C
InChIInChI=1S/C20H18N4O3S2/c1-12-6-5-9-18(13(12)2)29(26,27)24-16-10-17(28-20-21-11-22-23-20)19(25)15-8-4-3-7-14(15)16/h3-11,24-25H,1-2H3,(H,21,22,23)
InChIKeyQSRCLEKFORGYTE-UHFFFAOYSA-N
XLogP4.23
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 54.23
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

[3-[[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]sulfamoyl]-4-methylphenyl]-methyl-oxoazanium
CID 143906897
4-tert-butyl-N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]benzenesulfonamide
CID 2133807
N-(4-hydroxy-3-phenylsulfanylnaphthalen-1-yl)-2,3-dimethylbenzenesulfonamide
CID 58565778
4-bromo-N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]benzenesulfonamide;ethane
CID 144610825
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
N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]-4-nitrobenzenesulfonamide
CID 58565762
N-(4-hydroxy-3-quinolin-8-ylsulfanylnaphthalen-1-yl)-2,3-dimethylbenzenesulfonamide
CID 58565619
4-chloro-N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 58565501
N-(4-hydroxy-3-quinolin-8-ylsulfanylnaphthalen-1-yl)quinoline-8-sulfonamide
CID 58565702
N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]-4-nitrobenzamide
CID 71699045
N-[2,3-bis(ethenyl)-4-hydroxy-5-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]ethanesulfonamide
CID 156749790
2-ethoxy-N-(4-hydroxy-3-quinolin-8-ylsulfanylnaphthalen-1-yl)benzenesulfonamide
CID 58565699

Frequently Asked Questions

What is the IUPAC name of N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]-2,3-dimethylbenzenesulfonamide?
The IUPAC name of N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]-2,3-dimethylbenzenesulfonamide (CID 58565744) is N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]-2,3-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]-2,3-dimethylbenzenesulfonamide?
The canonical SMILES for N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]-2,3-dimethylbenzenesulfonamide is Cc1cccc(S(=O)(=O)Nc2cc(Sc3ncn[nH]3)c(O)c3ccccc23)c1C.
What is the InChIKey of N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]-2,3-dimethylbenzenesulfonamide?
The InChIKey is QSRCLEKFORGYTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3S2/c1-12-6-5-9-18(13(12)2)29(26,27)24-16-10-17(28-20-21-11-22-23-20)19(25)15-8-4-3-7-14(15)16/h3-11,24-25H,1-2H3,(H,21,22,23).
What are the key properties of N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]-2,3-dimethylbenzenesulfonamide?
N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]-2,3-dimethylbenzenesulfonamide has a molecular weight of 426.52 g/mol, XLogP of 4.23, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]-2,3-dimethylbenzenesulfonamide is sourced from PubChem (CID 58565744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).