(2S)-2-[4-[[(2S)-6-ethyl-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]phenoxy]-2-(oxan-4-yl)ethanol

C25H33NO5S — CID 154608843

IUPAC(2S)-2-[4-[[(2S)-6-ethyl-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]phenoxy]-2-(oxan-4-yl)ethanol
SMILESCCc1ccc2c(c1)CC[C@H](C)N2S(=O)(=O)c1ccc(O[C@H](CO)C2CCOCC2)cc1
InChIInChI=1S/C25H33NO5S/c1-3-19-5-11-24-21(16-19)6-4-18(2)26(24)32(28,29)23-9-7-22(8-10-23)31-25(17-27)20-12-14-30-15-13-20/h5,7-11,16,18,20,25,27H,3-4,6,12-15,17H2,1-2H3/t18-,25+/m0/s1
InChIKeyBXYZOJUSQAYFNZ-AVRWGWEMSA-N
MW459.61 g/mol
LogP3.95
Rot. Bonds7

About (2S)-2-[4-[[(2S)-6-ethyl-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]phenoxy]-2-(oxan-4-yl)ethanol

(2S)-2-[4-[[(2S)-6-ethyl-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]phenoxy]-2-(oxan-4-yl)ethanol (PubChem CID 154608843) has the molecular formula C25H33NO5S and a molecular weight of 459.61 g/mol. Its IUPAC name is (2S)-2-[4-[[(2S)-6-ethyl-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]phenoxy]-2-(oxan-4-yl)ethanol.

Molecular Properties

Compound Name(2S)-2-[4-[[(2S)-6-ethyl-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]phenoxy]-2-(oxan-4-yl)ethanol
PubChem CID154608843
Molecular FormulaC25H33NO5S
Molecular Weight459.61 g/mol
Exact Mass459.21
IUPAC Name(2S)-2-[4-[[(2S)-6-ethyl-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]phenoxy]-2-(oxan-4-yl)ethanol
SMILESCCc1ccc2c(c1)CC[C@H](C)N2S(=O)(=O)c1ccc(O[C@H](CO)C2CCOCC2)cc1
InChIInChI=1S/C25H33NO5S/c1-3-19-5-11-24-21(16-19)6-4-18(2)26(24)32(28,29)23-9-7-22(8-10-23)31-25(17-27)20-12-14-30-15-13-20/h5,7-11,16,18,20,25,27H,3-4,6,12-15,17H2,1-2H3/t18-,25+/m0/s1
InChIKeyBXYZOJUSQAYFNZ-AVRWGWEMSA-N
XLogP3.95
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.61
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[4-[[(2S)-6-ethyl-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]phenoxy]-2-(oxan-4-yl)ethanol with MolForge

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Launch Full Analysis

Related Compounds

2-[4-[(6-ethyl-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenoxy]-2-(oxan-4-yl)ethanol
CID 138518234
6-ethyl-2-methyl-1-[4-[(1S)-1-(thian-4-yl)ethoxy]phenyl]sulfonyl-3,4-dihydro-2H-quinoline
CID 155031922
[5-[[(2S)-6-ethyl-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]methanol
CID 138518572
methyl 5-[(6-ethyl-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)benzoate
CID 138518307
6-ethyl-2-methyl-1-[4-(oxan-4-ylmethoxy)phenyl]sulfanyl-3,4-dihydro-2H-quinoline
CID 155031930
[5-[(2-methyl-6-propan-2-yl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]methanol
CID 138518388
[5-[(6-chloro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]methanol
CID 138518379
3-[4-[[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]phenyl]propanoic acid
CID 8902779
6-ethyl-1-[3-(hydroxymethyl)-4-(oxan-4-ylmethoxy)phenyl]sulfonyl-2-methyl-3,4-dihydro-2H-quinolin-4-ol
CID 138518096
[5-[(6-ethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]methanol
CID 138518109
methyl 5-[[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)benzoate
CID 142549241
(2R)-6-fluoro-2-methyl-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinoline
CID 903484

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[[(2S)-6-ethyl-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]phenoxy]-2-(oxan-4-yl)ethanol?
The IUPAC name of (2S)-2-[4-[[(2S)-6-ethyl-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]phenoxy]-2-(oxan-4-yl)ethanol (CID 154608843) is (2S)-2-[4-[[(2S)-6-ethyl-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]phenoxy]-2-(oxan-4-yl)ethanol.
What is the SMILES notation for (2S)-2-[4-[[(2S)-6-ethyl-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]phenoxy]-2-(oxan-4-yl)ethanol?
The canonical SMILES for (2S)-2-[4-[[(2S)-6-ethyl-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]phenoxy]-2-(oxan-4-yl)ethanol is CCc1ccc2c(c1)CC[C@H](C)N2S(=O)(=O)c1ccc(O[C@H](CO)C2CCOCC2)cc1.
What is the InChIKey of (2S)-2-[4-[[(2S)-6-ethyl-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]phenoxy]-2-(oxan-4-yl)ethanol?
The InChIKey is BXYZOJUSQAYFNZ-AVRWGWEMSA-N. The full InChI is InChI=1S/C25H33NO5S/c1-3-19-5-11-24-21(16-19)6-4-18(2)26(24)32(28,29)23-9-7-22(8-10-23)31-25(17-27)20-12-14-30-15-13-20/h5,7-11,16,18,20,25,27H,3-4,6,12-15,17H2,1-2H3/t18-,25+/m0/s1.
What are the key properties of (2S)-2-[4-[[(2S)-6-ethyl-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]phenoxy]-2-(oxan-4-yl)ethanol?
(2S)-2-[4-[[(2S)-6-ethyl-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]phenoxy]-2-(oxan-4-yl)ethanol has a molecular weight of 459.61 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[[(2S)-6-ethyl-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]phenoxy]-2-(oxan-4-yl)ethanol is sourced from PubChem (CID 154608843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).