6-ethoxy-3-(4-methoxyphenyl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one

C18H25NO5S — CID 78261058

IUPAC6-ethoxy-3-(4-methoxyphenyl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one
SMILESCCOC1CCC2NCC(S(=O)(=O)c3ccc(OC)cc3)C(=O)C2C1
InChIInChI=1S/C18H25NO5S/c1-3-24-13-6-9-16-15(10-13)18(20)17(11-19-16)25(21,22)14-7-4-12(23-2)5-8-14/h4-5,7-8,13,15-17,19H,3,6,9-11H2,1-2H3
InChIKeyOAVQHCJZCKKLRQ-UHFFFAOYSA-N
MW367.47 g/mol
LogP1.58
Rot. Bonds5

About 6-ethoxy-3-(4-methoxyphenyl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one

6-ethoxy-3-(4-methoxyphenyl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one (PubChem CID 78261058) has the molecular formula C18H25NO5S and a molecular weight of 367.47 g/mol. Its IUPAC name is 6-ethoxy-3-(4-methoxyphenyl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one.

Molecular Properties

Compound Name6-ethoxy-3-(4-methoxyphenyl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one
PubChem CID78261058
Molecular FormulaC18H25NO5S
Molecular Weight367.47 g/mol
Exact Mass367.15
IUPAC Name6-ethoxy-3-(4-methoxyphenyl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one
SMILESCCOC1CCC2NCC(S(=O)(=O)c3ccc(OC)cc3)C(=O)C2C1
InChIInChI=1S/C18H25NO5S/c1-3-24-13-6-9-16-15(10-13)18(20)17(11-19-16)25(21,22)14-7-4-12(23-2)5-8-14/h4-5,7-8,13,15-17,19H,3,6,9-11H2,1-2H3
InChIKeyOAVQHCJZCKKLRQ-UHFFFAOYSA-N
XLogP1.58
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-ethoxy-3-(4-methoxyphenyl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-3-(4-methoxyphenyl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one?
The IUPAC name of 6-ethoxy-3-(4-methoxyphenyl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one (CID 78261058) is 6-ethoxy-3-(4-methoxyphenyl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one.
What is the SMILES notation for 6-ethoxy-3-(4-methoxyphenyl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one?
The canonical SMILES for 6-ethoxy-3-(4-methoxyphenyl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one is CCOC1CCC2NCC(S(=O)(=O)c3ccc(OC)cc3)C(=O)C2C1.
What is the InChIKey of 6-ethoxy-3-(4-methoxyphenyl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one?
The InChIKey is OAVQHCJZCKKLRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO5S/c1-3-24-13-6-9-16-15(10-13)18(20)17(11-19-16)25(21,22)14-7-4-12(23-2)5-8-14/h4-5,7-8,13,15-17,19H,3,6,9-11H2,1-2H3.
What are the key properties of 6-ethoxy-3-(4-methoxyphenyl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one?
6-ethoxy-3-(4-methoxyphenyl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one has a molecular weight of 367.47 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-3-(4-methoxyphenyl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one is sourced from PubChem (CID 78261058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).