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

C18H14N4O3S2 — CID 2133777

IUPACN-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]benzenesulfonamide
SMILESO=S(=O)(Nc1cc(Sc2ncn[nH]2)c(O)c2ccccc12)c1ccccc1
InChIInChI=1S/C18H14N4O3S2/c23-17-14-9-5-4-8-13(14)15(10-16(17)26-18-19-11-20-21-18)22-27(24,25)12-6-2-1-3-7-12/h1-11,22-23H,(H,19,20,21)
InChIKeyDIHWMXSCKBJTOT-UHFFFAOYSA-N
MW398.47 g/mol
LogP3.62
Rot. Bonds5

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

N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]benzenesulfonamide (PubChem CID 2133777) has the molecular formula C18H14N4O3S2 and a molecular weight of 398.47 g/mol. Its IUPAC name is N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]benzenesulfonamide
PubChem CID2133777
Molecular FormulaC18H14N4O3S2
Molecular Weight398.47 g/mol
Exact Mass398.05
IUPAC NameN-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]benzenesulfonamide
SMILESO=S(=O)(Nc1cc(Sc2ncn[nH]2)c(O)c2ccccc12)c1ccccc1
InChIInChI=1S/C18H14N4O3S2/c23-17-14-9-5-4-8-13(14)15(10-16(17)26-18-19-11-20-21-18)22-27(24,25)12-6-2-1-3-7-12/h1-11,22-23H,(H,19,20,21)
InChIKeyDIHWMXSCKBJTOT-UHFFFAOYSA-N
XLogP3.62
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 53.62
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 N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]benzenesulfonamide?
The IUPAC name of N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]benzenesulfonamide (CID 2133777) is N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]benzenesulfonamide.
What is the SMILES notation for N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]benzenesulfonamide?
The canonical SMILES for 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)c1ccccc1.
What is the InChIKey of N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]benzenesulfonamide?
The InChIKey is DIHWMXSCKBJTOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O3S2/c23-17-14-9-5-4-8-13(14)15(10-16(17)26-18-19-11-20-21-18)22-27(24,25)12-6-2-1-3-7-12/h1-11,22-23H,(H,19,20,21).
What are the key properties of N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]benzenesulfonamide?
N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]benzenesulfonamide has a molecular weight of 398.47 g/mol, XLogP of 3.62, 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]benzenesulfonamide is sourced from PubChem (CID 2133777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).