3-ethoxy-N-(2-ethyl-4-hydroxy-3-prop-1-enyl-5-quinolin-8-ylsulfanylphenyl)benzenesulfonamide

C28H28N2O4S2 — CID 123243195

IUPAC3-ethoxy-N-(2-ethyl-4-hydroxy-3-prop-1-enyl-5-quinolin-8-ylsulfanylphenyl)benzenesulfonamide
SMILESCC=Cc1c(O)c(Sc2cccc3cccnc23)cc(NS(=O)(=O)c2cccc(OCC)c2)c1CC
InChIInChI=1S/C28H28N2O4S2/c1-4-10-23-22(5-2)24(30-36(32,33)21-14-8-13-20(17-21)34-6-3)18-26(28(23)31)35-25-15-7-11-19-12-9-16-29-27(19)25/h4,7-18,30-31H,5-6H2,1-3H3
InChIKeyNLPAUVWWAWMGLV-UHFFFAOYSA-N
MW520.68 g/mol
LogP6.89
Rot. Bonds9

About 3-ethoxy-N-(2-ethyl-4-hydroxy-3-prop-1-enyl-5-quinolin-8-ylsulfanylphenyl)benzenesulfonamide

3-ethoxy-N-(2-ethyl-4-hydroxy-3-prop-1-enyl-5-quinolin-8-ylsulfanylphenyl)benzenesulfonamide (PubChem CID 123243195) has the molecular formula C28H28N2O4S2 and a molecular weight of 520.68 g/mol. Its IUPAC name is 3-ethoxy-N-(2-ethyl-4-hydroxy-3-prop-1-enyl-5-quinolin-8-ylsulfanylphenyl)benzenesulfonamide.

Molecular Properties

Compound Name3-ethoxy-N-(2-ethyl-4-hydroxy-3-prop-1-enyl-5-quinolin-8-ylsulfanylphenyl)benzenesulfonamide
PubChem CID123243195
Molecular FormulaC28H28N2O4S2
Molecular Weight520.68 g/mol
Exact Mass520.15
IUPAC Name3-ethoxy-N-(2-ethyl-4-hydroxy-3-prop-1-enyl-5-quinolin-8-ylsulfanylphenyl)benzenesulfonamide
SMILESCC=Cc1c(O)c(Sc2cccc3cccnc23)cc(NS(=O)(=O)c2cccc(OCC)c2)c1CC
InChIInChI=1S/C28H28N2O4S2/c1-4-10-23-22(5-2)24(30-36(32,33)21-14-8-13-20(17-21)34-6-3)18-26(28(23)31)35-25-15-7-11-19-12-9-16-29-27(19)25/h4,7-18,30-31H,5-6H2,1-3H3
InChIKeyNLPAUVWWAWMGLV-UHFFFAOYSA-N
XLogP6.89
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.68
LogP ≤ 56.89
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

2-ethoxy-N-(4-hydroxy-3-quinolin-8-ylsulfanylnaphthalen-1-yl)benzenesulfonamide
CID 58565699
N-(4-hydroxy-3-quinolin-8-ylsulfanylnaphthalen-1-yl)-3-methylbenzenesulfonamide
CID 90278720
N-(4-hydroxy-3-quinolin-8-ylsulfanylnaphthalen-1-yl)benzenesulfonamide
CID 1296368
N-[2,3-bis(ethenyl)-4-hydroxy-5-quinolin-8-ylsulfanylphenyl]-4-bromobenzenesulfonamide
CID 156749759
N-(4-hydroxy-3-quinolin-8-ylsulfanylnaphthalen-1-yl)pyridine-3-sulfonamide
CID 58565726
N-(4-hydroxy-3-quinolin-8-ylsulfanylnaphthalen-1-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 58565724
N-(4-hydroxy-3-quinolin-8-ylsulfanylnaphthalen-1-yl)-2,3-dimethylbenzenesulfonamide
CID 58565619
N-(4-hydroxy-3-quinolin-8-ylsulfanylnaphthalen-1-yl)quinoline-8-sulfonamide
CID 58565702
[(3E)-4-[[2,3-bis(ethenyl)-4-hydroxy-5-quinolin-8-ylsulfanylphenyl]sulfamoyl]penta-1,3-dien-2-yl]-methoxy-oxoazanium
CID 143906970
4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxy-N-(4-methyl-3-quinolin-8-ylsulfanylnaphthalen-1-yl)benzenesulfonamide
CID 144778813
(2Z)-3-fluoro-N-(4-hydroxy-3-quinolin-8-ylsulfanylnaphthalen-1-yl)penta-2,4-diene-2-sulfonamide
CID 143906943
(2E)-4-chloro-N-(4-hydroxy-3-quinolin-8-ylsulfanylnaphthalen-1-yl)penta-2,4-diene-2-sulfonamide
CID 143906950

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-N-(2-ethyl-4-hydroxy-3-prop-1-enyl-5-quinolin-8-ylsulfanylphenyl)benzenesulfonamide?
The IUPAC name of 3-ethoxy-N-(2-ethyl-4-hydroxy-3-prop-1-enyl-5-quinolin-8-ylsulfanylphenyl)benzenesulfonamide (CID 123243195) is 3-ethoxy-N-(2-ethyl-4-hydroxy-3-prop-1-enyl-5-quinolin-8-ylsulfanylphenyl)benzenesulfonamide.
What is the SMILES notation for 3-ethoxy-N-(2-ethyl-4-hydroxy-3-prop-1-enyl-5-quinolin-8-ylsulfanylphenyl)benzenesulfonamide?
The canonical SMILES for 3-ethoxy-N-(2-ethyl-4-hydroxy-3-prop-1-enyl-5-quinolin-8-ylsulfanylphenyl)benzenesulfonamide is CC=Cc1c(O)c(Sc2cccc3cccnc23)cc(NS(=O)(=O)c2cccc(OCC)c2)c1CC.
What is the InChIKey of 3-ethoxy-N-(2-ethyl-4-hydroxy-3-prop-1-enyl-5-quinolin-8-ylsulfanylphenyl)benzenesulfonamide?
The InChIKey is NLPAUVWWAWMGLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O4S2/c1-4-10-23-22(5-2)24(30-36(32,33)21-14-8-13-20(17-21)34-6-3)18-26(28(23)31)35-25-15-7-11-19-12-9-16-29-27(19)25/h4,7-18,30-31H,5-6H2,1-3H3.
What are the key properties of 3-ethoxy-N-(2-ethyl-4-hydroxy-3-prop-1-enyl-5-quinolin-8-ylsulfanylphenyl)benzenesulfonamide?
3-ethoxy-N-(2-ethyl-4-hydroxy-3-prop-1-enyl-5-quinolin-8-ylsulfanylphenyl)benzenesulfonamide has a molecular weight of 520.68 g/mol, XLogP of 6.89, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-N-(2-ethyl-4-hydroxy-3-prop-1-enyl-5-quinolin-8-ylsulfanylphenyl)benzenesulfonamide is sourced from PubChem (CID 123243195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).