[5-[[(2S)-6-ethyl-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]methanol

C25H33NO5S — CID 138518572

IUPAC[5-[[(2S)-6-ethyl-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]methanol
SMILESCCc1ccc2c(c1)CC[C@H](C)N2S(=O)(=O)c1ccc(OCC2CCOCC2)c(CO)c1
InChIInChI=1S/C25H33NO5S/c1-3-19-5-8-24-21(14-19)6-4-18(2)26(24)32(28,29)23-7-9-25(22(15-23)16-27)31-17-20-10-12-30-13-11-20/h5,7-9,14-15,18,20,27H,3-4,6,10-13,16-17H2,1-2H3/t18-/m0/s1
InChIKeyVBRISGRQHCPDOB-SFHVURJKSA-N
MW459.61 g/mol
LogP4.08
Rot. Bonds7

About [5-[[(2S)-6-ethyl-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]methanol

[5-[[(2S)-6-ethyl-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]methanol (PubChem CID 138518572) has the molecular formula C25H33NO5S and a molecular weight of 459.61 g/mol. Its IUPAC name is [5-[[(2S)-6-ethyl-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]methanol.

Molecular Properties

Compound Name[5-[[(2S)-6-ethyl-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]methanol
PubChem CID138518572
Molecular FormulaC25H33NO5S
Molecular Weight459.61 g/mol
Exact Mass459.21
IUPAC Name[5-[[(2S)-6-ethyl-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]methanol
SMILESCCc1ccc2c(c1)CC[C@H](C)N2S(=O)(=O)c1ccc(OCC2CCOCC2)c(CO)c1
InChIInChI=1S/C25H33NO5S/c1-3-19-5-8-24-21(14-19)6-4-18(2)26(24)32(28,29)23-7-9-25(22(15-23)16-27)31-17-20-10-12-30-13-11-20/h5,7-9,14-15,18,20,27H,3-4,6,10-13,16-17H2,1-2H3/t18-/m0/s1
InChIKeyVBRISGRQHCPDOB-SFHVURJKSA-N
XLogP4.08
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 ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[5-[(6-chloro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]methanol
CID 138518379
[5-[(2-methyl-6-propan-2-yl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]methanol
CID 138518388
methyl 5-[(6-ethyl-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)benzoate
CID 138518307
[5-[(6-ethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]methanol
CID 138518109
6-ethyl-1-[3-(hydroxymethyl)-4-(oxan-4-ylmethoxy)phenyl]sulfonyl-2-methyl-3,4-dihydro-2H-quinolin-4-ol
CID 138518096
[5-[[(2S)-2,7-dimethyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]methanol
CID 155032042
[5-[(2,6-diethyl-3,4-dihydro-2H-1,8-naphthyridin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]methanol
CID 138518145
[5-[(2-cyclopropyl-6-ethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-[(1,1-dioxothiolan-3-yl)methoxy]phenyl]methanol
CID 146650248
[5-[(5-ethyl-2-methyl-2,3-dihydroindol-1-yl)sulfanyl]-2-(oxan-4-ylmethoxy)phenyl]methanol
CID 155031905
1-[5-[[(2S)-6-ethenyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]ethanone;1-[5-[[(2S)-6-ethyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]ethanone;[5-[[(2S)-6-ethyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]methanol;molecular hydrogen;oxolane
CID 161422230
methyl 5-[[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)benzoate
CID 142549241
[5-[[6-ethyl-2-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfanyl]-2-(oxan-4-ylmethoxy)phenyl]methanol
CID 155032023

Frequently Asked Questions

What is the IUPAC name of [5-[[(2S)-6-ethyl-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]methanol?
The IUPAC name of [5-[[(2S)-6-ethyl-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]methanol (CID 138518572) is [5-[[(2S)-6-ethyl-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]methanol.
What is the SMILES notation for [5-[[(2S)-6-ethyl-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]methanol?
The canonical SMILES for [5-[[(2S)-6-ethyl-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]methanol is CCc1ccc2c(c1)CC[C@H](C)N2S(=O)(=O)c1ccc(OCC2CCOCC2)c(CO)c1.
What is the InChIKey of [5-[[(2S)-6-ethyl-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]methanol?
The InChIKey is VBRISGRQHCPDOB-SFHVURJKSA-N. The full InChI is InChI=1S/C25H33NO5S/c1-3-19-5-8-24-21(14-19)6-4-18(2)26(24)32(28,29)23-7-9-25(22(15-23)16-27)31-17-20-10-12-30-13-11-20/h5,7-9,14-15,18,20,27H,3-4,6,10-13,16-17H2,1-2H3/t18-/m0/s1.
What are the key properties of [5-[[(2S)-6-ethyl-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]methanol?
[5-[[(2S)-6-ethyl-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]methanol has a molecular weight of 459.61 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[(2S)-6-ethyl-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]methanol is sourced from PubChem (CID 138518572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).