[(1R,2aS,8bS)-2-(benzenesulfonyl)-2a,3,4,8b-tetrahydro-1H-azeto[2,3-c]quinolin-1-yl]methanol

C17H18N2O3S — CID 54652443

IUPAC[(1R,2aS,8bS)-2-(benzenesulfonyl)-2a,3,4,8b-tetrahydro-1H-azeto[2,3-c]quinolin-1-yl]methanol
SMILESO=S(=O)(c1ccccc1)N1[C@@H]2CNc3ccccc3[C@@H]2[C@@H]1CO
InChIInChI=1S/C17H18N2O3S/c20-11-16-17-13-8-4-5-9-14(13)18-10-15(17)19(16)23(21,22)12-6-2-1-3-7-12/h1-9,15-18,20H,10-11H2/t15-,16+,17+/m1/s1
InChIKeyLAXPPDRCOQDHEG-IKGGRYGDSA-N
MW330.41 g/mol
LogP1.63
Rot. Bonds3

About [(1R,2aS,8bS)-2-(benzenesulfonyl)-2a,3,4,8b-tetrahydro-1H-azeto[2,3-c]quinolin-1-yl]methanol

[(1R,2aS,8bS)-2-(benzenesulfonyl)-2a,3,4,8b-tetrahydro-1H-azeto[2,3-c]quinolin-1-yl]methanol (PubChem CID 54652443) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is [(1R,2aS,8bS)-2-(benzenesulfonyl)-2a,3,4,8b-tetrahydro-1H-azeto[2,3-c]quinolin-1-yl]methanol.

Molecular Properties

Compound Name[(1R,2aS,8bS)-2-(benzenesulfonyl)-2a,3,4,8b-tetrahydro-1H-azeto[2,3-c]quinolin-1-yl]methanol
PubChem CID54652443
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC Name[(1R,2aS,8bS)-2-(benzenesulfonyl)-2a,3,4,8b-tetrahydro-1H-azeto[2,3-c]quinolin-1-yl]methanol
SMILESO=S(=O)(c1ccccc1)N1[C@@H]2CNc3ccccc3[C@@H]2[C@@H]1CO
InChIInChI=1S/C17H18N2O3S/c20-11-16-17-13-8-4-5-9-14(13)18-10-15(17)19(16)23(21,22)12-6-2-1-3-7-12/h1-9,15-18,20H,10-11H2/t15-,16+,17+/m1/s1
InChIKeyLAXPPDRCOQDHEG-IKGGRYGDSA-N
XLogP1.63
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(1S,2aS,8bS)-2-(benzenesulfonyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-cyclopropylmethanone
CID 54653970
[(1S,2aS,8bS)-1-(hydroxymethyl)-2a,3,4,8b-tetrahydro-1H-azeto[2,3-c]quinolin-2-yl]-cyclopentylmethanone
CID 134828873
[(1R,2aR,8bR)-2-(benzenesulfonyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-cyclobutylmethanone
CID 54652721
1-[(1R,2aS,8bS)-2-(benzenesulfonyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-2-phenylethanone
CID 54652473
[(1R,2aS,8bS)-4-(benzenesulfonyl)-2-(pyridin-2-ylmethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-1-yl]methanol
CID 54652578
[(1R,2aR,8bR)-4-(benzenesulfonyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-cyclopentylmethanone
CID 54653773
(2R,3R)-1-(benzenesulfonyl)-2,3-diethylaziridine
CID 165347301
3-(methylsulfonylmethyl)-2,3-dihydro-1H-indole
CID 115104033
3-hydroperoxy-2,3-dihydro-1H-indole
CID 119084044
[4-(benzenesulfonyl)-6-(hydroxymethyl)morpholin-2-yl]methanol
CID 18540374
(2S,3R,4R)-1-(benzenesulfonyl)-3-[4-(2-cyclopropylethynyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile
CID 54650857
2,3-dihydro-1H-indol-3-yl carbamate
CID 91259921

Frequently Asked Questions

What is the IUPAC name of [(1R,2aS,8bS)-2-(benzenesulfonyl)-2a,3,4,8b-tetrahydro-1H-azeto[2,3-c]quinolin-1-yl]methanol?
The IUPAC name of [(1R,2aS,8bS)-2-(benzenesulfonyl)-2a,3,4,8b-tetrahydro-1H-azeto[2,3-c]quinolin-1-yl]methanol (CID 54652443) is [(1R,2aS,8bS)-2-(benzenesulfonyl)-2a,3,4,8b-tetrahydro-1H-azeto[2,3-c]quinolin-1-yl]methanol.
What is the SMILES notation for [(1R,2aS,8bS)-2-(benzenesulfonyl)-2a,3,4,8b-tetrahydro-1H-azeto[2,3-c]quinolin-1-yl]methanol?
The canonical SMILES for [(1R,2aS,8bS)-2-(benzenesulfonyl)-2a,3,4,8b-tetrahydro-1H-azeto[2,3-c]quinolin-1-yl]methanol is O=S(=O)(c1ccccc1)N1[C@@H]2CNc3ccccc3[C@@H]2[C@@H]1CO.
What is the InChIKey of [(1R,2aS,8bS)-2-(benzenesulfonyl)-2a,3,4,8b-tetrahydro-1H-azeto[2,3-c]quinolin-1-yl]methanol?
The InChIKey is LAXPPDRCOQDHEG-IKGGRYGDSA-N. The full InChI is InChI=1S/C17H18N2O3S/c20-11-16-17-13-8-4-5-9-14(13)18-10-15(17)19(16)23(21,22)12-6-2-1-3-7-12/h1-9,15-18,20H,10-11H2/t15-,16+,17+/m1/s1.
What are the key properties of [(1R,2aS,8bS)-2-(benzenesulfonyl)-2a,3,4,8b-tetrahydro-1H-azeto[2,3-c]quinolin-1-yl]methanol?
[(1R,2aS,8bS)-2-(benzenesulfonyl)-2a,3,4,8b-tetrahydro-1H-azeto[2,3-c]quinolin-1-yl]methanol has a molecular weight of 330.41 g/mol, XLogP of 1.63, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2aS,8bS)-2-(benzenesulfonyl)-2a,3,4,8b-tetrahydro-1H-azeto[2,3-c]quinolin-1-yl]methanol is sourced from PubChem (CID 54652443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).