2-ethoxy-N-(4-hydroxy-3-quinolin-8-ylsulfanylnaphthalen-1-yl)benzenesulfonamide

C27H22N2O4S2 — CID 58565699

IUPAC2-ethoxy-N-(4-hydroxy-3-quinolin-8-ylsulfanylnaphthalen-1-yl)benzenesulfonamide
SMILESCCOc1ccccc1S(=O)(=O)Nc1cc(Sc2cccc3cccnc23)c(O)c2ccccc12
InChIInChI=1S/C27H22N2O4S2/c1-2-33-22-13-5-6-15-25(22)35(31,32)29-21-17-24(27(30)20-12-4-3-11-19(20)21)34-23-14-7-9-18-10-8-16-28-26(18)23/h3-17,29-30H,2H2,1H3
InChIKeyCSFNWVKJSZYOFQ-UHFFFAOYSA-N
MW502.62 g/mol
LogP6.44
Rot. Bonds7

About 2-ethoxy-N-(4-hydroxy-3-quinolin-8-ylsulfanylnaphthalen-1-yl)benzenesulfonamide

2-ethoxy-N-(4-hydroxy-3-quinolin-8-ylsulfanylnaphthalen-1-yl)benzenesulfonamide (PubChem CID 58565699) has the molecular formula C27H22N2O4S2 and a molecular weight of 502.62 g/mol. Its IUPAC name is 2-ethoxy-N-(4-hydroxy-3-quinolin-8-ylsulfanylnaphthalen-1-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-ethoxy-N-(4-hydroxy-3-quinolin-8-ylsulfanylnaphthalen-1-yl)benzenesulfonamide
PubChem CID58565699
Molecular FormulaC27H22N2O4S2
Molecular Weight502.62 g/mol
Exact Mass502.10
IUPAC Name2-ethoxy-N-(4-hydroxy-3-quinolin-8-ylsulfanylnaphthalen-1-yl)benzenesulfonamide
SMILESCCOc1ccccc1S(=O)(=O)Nc1cc(Sc2cccc3cccnc23)c(O)c2ccccc12
InChIInChI=1S/C27H22N2O4S2/c1-2-33-22-13-5-6-15-25(22)35(31,32)29-21-17-24(27(30)20-12-4-3-11-19(20)21)34-23-14-7-9-18-10-8-16-28-26(18)23/h3-17,29-30H,2H2,1H3
InChIKeyCSFNWVKJSZYOFQ-UHFFFAOYSA-N
XLogP6.44
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.62
LogP ≤ 56.44
H-Bond Donors ≤ 52
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

N-(4-hydroxy-3-quinolin-8-ylsulfanylnaphthalen-1-yl)quinoline-8-sulfonamide
CID 58565702
N-(4-hydroxy-3-quinolin-8-ylsulfanylnaphthalen-1-yl)-2,3-dimethylbenzenesulfonamide
CID 58565619
N-(4-hydroxy-3-quinolin-8-ylsulfanylnaphthalen-1-yl)benzenesulfonamide
CID 1296368
N-(4-hydroxy-3-quinolin-8-ylsulfanylnaphthalen-1-yl)-3-methylbenzenesulfonamide
CID 90278720
N-(4-hydroxy-3-quinolin-8-ylsulfanylnaphthalen-1-yl)pyridine-3-sulfonamide
CID 58565726
(2E)-4-chloro-N-(4-hydroxy-3-quinolin-8-ylsulfanylnaphthalen-1-yl)penta-2,4-diene-2-sulfonamide
CID 143906950
(2Z)-3-fluoro-N-(4-hydroxy-3-quinolin-8-ylsulfanylnaphthalen-1-yl)penta-2,4-diene-2-sulfonamide
CID 143906943
N-(4-hydroxy-3-quinolin-8-ylsulfanylnaphthalen-1-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 58565724
1-benzyl-N-(4-hydroxy-3-quinolin-8-ylsulfanylnaphthalen-1-yl)-3,5-dimethylpyrazole-4-sulfonamide
CID 58565564
N-[3-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxynaphthalen-1-yl]quinoline-8-sulfonamide
CID 58565777
1-(5-chlorothiophen-2-yl)-N-(4-hydroxy-3-quinolin-8-ylsulfanylnaphthalen-1-yl)methanesulfonamide
CID 123407540
3-(1,3-dioxoisoindol-2-yl)-N-(4-hydroxy-3-quinolin-8-ylsulfanylnaphthalen-1-yl)propane-1-sulfonamide
CID 58565464

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-N-(4-hydroxy-3-quinolin-8-ylsulfanylnaphthalen-1-yl)benzenesulfonamide?
The IUPAC name of 2-ethoxy-N-(4-hydroxy-3-quinolin-8-ylsulfanylnaphthalen-1-yl)benzenesulfonamide (CID 58565699) is 2-ethoxy-N-(4-hydroxy-3-quinolin-8-ylsulfanylnaphthalen-1-yl)benzenesulfonamide.
What is the SMILES notation for 2-ethoxy-N-(4-hydroxy-3-quinolin-8-ylsulfanylnaphthalen-1-yl)benzenesulfonamide?
The canonical SMILES for 2-ethoxy-N-(4-hydroxy-3-quinolin-8-ylsulfanylnaphthalen-1-yl)benzenesulfonamide is CCOc1ccccc1S(=O)(=O)Nc1cc(Sc2cccc3cccnc23)c(O)c2ccccc12.
What is the InChIKey of 2-ethoxy-N-(4-hydroxy-3-quinolin-8-ylsulfanylnaphthalen-1-yl)benzenesulfonamide?
The InChIKey is CSFNWVKJSZYOFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O4S2/c1-2-33-22-13-5-6-15-25(22)35(31,32)29-21-17-24(27(30)20-12-4-3-11-19(20)21)34-23-14-7-9-18-10-8-16-28-26(18)23/h3-17,29-30H,2H2,1H3.
What are the key properties of 2-ethoxy-N-(4-hydroxy-3-quinolin-8-ylsulfanylnaphthalen-1-yl)benzenesulfonamide?
2-ethoxy-N-(4-hydroxy-3-quinolin-8-ylsulfanylnaphthalen-1-yl)benzenesulfonamide has a molecular weight of 502.62 g/mol, XLogP of 6.44, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-N-(4-hydroxy-3-quinolin-8-ylsulfanylnaphthalen-1-yl)benzenesulfonamide is sourced from PubChem (CID 58565699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).