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

C21H20N4O3S2 — CID 2133795

IUPACN-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]-2,4,5-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)Nc2cc(Sc3ncn[nH]3)c(O)c3ccccc23)cc1C
InChIInChI=1S/C21H20N4O3S2/c1-12-8-14(3)19(9-13(12)2)30(27,28)25-17-10-18(29-21-22-11-23-24-21)20(26)16-7-5-4-6-15(16)17/h4-11,25-26H,1-3H3,(H,22,23,24)
InChIKeyOSWBIEMETBPYGH-UHFFFAOYSA-N
MW440.55 g/mol
LogP4.54
Rot. Bonds5

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

N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]-2,4,5-trimethylbenzenesulfonamide (PubChem CID 2133795) has the molecular formula C21H20N4O3S2 and a molecular weight of 440.55 g/mol. Its IUPAC name is N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]-2,4,5-trimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]-2,4,5-trimethylbenzenesulfonamide
PubChem CID2133795
Molecular FormulaC21H20N4O3S2
Molecular Weight440.55 g/mol
Exact Mass440.10
IUPAC NameN-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]-2,4,5-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)Nc2cc(Sc3ncn[nH]3)c(O)c3ccccc23)cc1C
InChIInChI=1S/C21H20N4O3S2/c1-12-8-14(3)19(9-13(12)2)30(27,28)25-17-10-18(29-21-22-11-23-24-21)20(26)16-7-5-4-6-15(16)17/h4-11,25-26H,1-3H3,(H,22,23,24)
InChIKeyOSWBIEMETBPYGH-UHFFFAOYSA-N
XLogP4.54
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 54.54
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]-2,4,5-trimethylbenzenesulfonamide?
The IUPAC name of N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]-2,4,5-trimethylbenzenesulfonamide (CID 2133795) is N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]-2,4,5-trimethylbenzenesulfonamide.
What is the SMILES notation for N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]-2,4,5-trimethylbenzenesulfonamide?
The canonical SMILES for N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]-2,4,5-trimethylbenzenesulfonamide is Cc1cc(C)c(S(=O)(=O)Nc2cc(Sc3ncn[nH]3)c(O)c3ccccc23)cc1C.
What is the InChIKey of N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]-2,4,5-trimethylbenzenesulfonamide?
The InChIKey is OSWBIEMETBPYGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3S2/c1-12-8-14(3)19(9-13(12)2)30(27,28)25-17-10-18(29-21-22-11-23-24-21)20(26)16-7-5-4-6-15(16)17/h4-11,25-26H,1-3H3,(H,22,23,24).
What are the key properties of N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]-2,4,5-trimethylbenzenesulfonamide?
N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]-2,4,5-trimethylbenzenesulfonamide has a molecular weight of 440.55 g/mol, XLogP of 4.54, 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]-2,4,5-trimethylbenzenesulfonamide is sourced from PubChem (CID 2133795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).