(4aS,8aS)-1-(3,4-dimethoxyphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline

C17H25NO4S — CID 11926545

IUPAC(4aS,8aS)-1-(3,4-dimethoxyphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
SMILESCOc1ccc(S(=O)(=O)N2CCC[C@@H]3CCCC[C@@H]32)cc1OC
InChIInChI=1S/C17H25NO4S/c1-21-16-10-9-14(12-17(16)22-2)23(19,20)18-11-5-7-13-6-3-4-8-15(13)18/h9-10,12-13,15H,3-8,11H2,1-2H3/t13-,15-/m0/s1
InChIKeyHPNSTVOJADVJLZ-ZFWWWQNUSA-N
MW339.46 g/mol
LogP3.05
Rot. Bonds4

About (4aS,8aS)-1-(3,4-dimethoxyphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline

(4aS,8aS)-1-(3,4-dimethoxyphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (PubChem CID 11926545) has the molecular formula C17H25NO4S and a molecular weight of 339.46 g/mol. Its IUPAC name is (4aS,8aS)-1-(3,4-dimethoxyphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline.

Molecular Properties

Compound Name(4aS,8aS)-1-(3,4-dimethoxyphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
PubChem CID11926545
Molecular FormulaC17H25NO4S
Molecular Weight339.46 g/mol
Exact Mass339.15
IUPAC Name(4aS,8aS)-1-(3,4-dimethoxyphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
SMILESCOc1ccc(S(=O)(=O)N2CCC[C@@H]3CCCC[C@@H]32)cc1OC
InChIInChI=1S/C17H25NO4S/c1-21-16-10-9-14(12-17(16)22-2)23(19,20)18-11-5-7-13-6-3-4-8-15(13)18/h9-10,12-13,15H,3-8,11H2,1-2H3/t13-,15-/m0/s1
InChIKeyHPNSTVOJADVJLZ-ZFWWWQNUSA-N
XLogP3.05
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-cyclohexyl-4-(3,4-dimethoxyphenyl)sulfanyl-1-(3,4-dimethoxyphenyl)sulfonylpiperazine
CID 143573179
(3aR,6aR)-1-(3,4-dimethoxyphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
CID 128845992
1-(3,4-dimethoxyphenyl)sulfonyl-N-methylpyrrolidine-2-carboxamide
CID 18846703
[(2R,3S)-1-(3,4-dimethoxyphenyl)sulfonyl-3-methylpiperidin-2-yl]methanamine
CID 124688215
1-(3-bromo-4-chlorophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 106610949
2-cyclohexyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 151276711
(2R)-1-(3,4-dimethoxyphenyl)sulfonyl-2-(2-methylphenyl)pyrrolidine
CID 51856148
(2R)-2-(4-chlorophenyl)-1-(3,4-dimethoxyphenyl)sulfonylazepane
CID 95079108
(2S)-1-(3,4-dimethoxyphenyl)sulfonyl-2-thiophen-2-ylpyrrolidine
CID 26821437
(4aS,8aR)-1-(4-chlorophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 6946060
(2R,5S)-1,4-bis[(3,4-dimethoxyphenyl)sulfonyl]-2,5-dimethylpiperazine
CID 23654829
4-[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-3,5-dimethyl-1,2-oxazole
CID 47001516

Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-1-(3,4-dimethoxyphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The IUPAC name of (4aS,8aS)-1-(3,4-dimethoxyphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (CID 11926545) is (4aS,8aS)-1-(3,4-dimethoxyphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline.
What is the SMILES notation for (4aS,8aS)-1-(3,4-dimethoxyphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The canonical SMILES for (4aS,8aS)-1-(3,4-dimethoxyphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline is COc1ccc(S(=O)(=O)N2CCC[C@@H]3CCCC[C@@H]32)cc1OC.
What is the InChIKey of (4aS,8aS)-1-(3,4-dimethoxyphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The InChIKey is HPNSTVOJADVJLZ-ZFWWWQNUSA-N. The full InChI is InChI=1S/C17H25NO4S/c1-21-16-10-9-14(12-17(16)22-2)23(19,20)18-11-5-7-13-6-3-4-8-15(13)18/h9-10,12-13,15H,3-8,11H2,1-2H3/t13-,15-/m0/s1.
What are the key properties of (4aS,8aS)-1-(3,4-dimethoxyphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
(4aS,8aS)-1-(3,4-dimethoxyphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline has a molecular weight of 339.46 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-1-(3,4-dimethoxyphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline is sourced from PubChem (CID 11926545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).