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

C24H18N4O4S2 — CID 56964351

IUPACN-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]-4-phenoxybenzenesulfonamide
SMILESO=S(=O)(Nc1cc(Sc2ncn[nH]2)c(O)c2ccccc12)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C24H18N4O4S2/c29-23-20-9-5-4-8-19(20)21(14-22(23)33-24-25-15-26-27-24)28-34(30,31)18-12-10-17(11-13-18)32-16-6-2-1-3-7-16/h1-15,28-29H,(H,25,26,27)
InChIKeyWLAVHZQEIYELPG-UHFFFAOYSA-N
MW490.57 g/mol
LogP5.41
Rot. Bonds7

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

N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]-4-phenoxybenzenesulfonamide (PubChem CID 56964351) has the molecular formula C24H18N4O4S2 and a molecular weight of 490.57 g/mol. Its IUPAC name is N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]-4-phenoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]-4-phenoxybenzenesulfonamide
PubChem CID56964351
Molecular FormulaC24H18N4O4S2
Molecular Weight490.57 g/mol
Exact Mass490.08
IUPAC NameN-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]-4-phenoxybenzenesulfonamide
SMILESO=S(=O)(Nc1cc(Sc2ncn[nH]2)c(O)c2ccccc12)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C24H18N4O4S2/c29-23-20-9-5-4-8-19(20)21(14-22(23)33-24-25-15-26-27-24)28-34(30,31)18-12-10-17(11-13-18)32-16-6-2-1-3-7-16/h1-15,28-29H,(H,25,26,27)
InChIKeyWLAVHZQEIYELPG-UHFFFAOYSA-N
XLogP5.41
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.57
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]-4-phenoxybenzenesulfonamide?
The IUPAC name of N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]-4-phenoxybenzenesulfonamide (CID 56964351) is N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]-4-phenoxybenzenesulfonamide.
What is the SMILES notation for N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]-4-phenoxybenzenesulfonamide?
The canonical SMILES for N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]-4-phenoxybenzenesulfonamide is O=S(=O)(Nc1cc(Sc2ncn[nH]2)c(O)c2ccccc12)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]-4-phenoxybenzenesulfonamide?
The InChIKey is WLAVHZQEIYELPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N4O4S2/c29-23-20-9-5-4-8-19(20)21(14-22(23)33-24-25-15-26-27-24)28-34(30,31)18-12-10-17(11-13-18)32-16-6-2-1-3-7-16/h1-15,28-29H,(H,25,26,27).
What are the key properties of N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]-4-phenoxybenzenesulfonamide?
N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]-4-phenoxybenzenesulfonamide has a molecular weight of 490.57 g/mol, XLogP of 5.41, 7 rotatable bonds, 3 hydrogen bond donors, and 7 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]-4-phenoxybenzenesulfonamide is sourced from PubChem (CID 56964351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).