(3S)-3-methyl-6-[(2S)-2-methylpiperidin-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one

C18H24N2O3S — CID 7526734

IUPAC(3S)-3-methyl-6-[(2S)-2-methylpiperidin-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
SMILESC[C@@H]1C(=O)N2CCCc3cc(S(=O)(=O)N4CCCC[C@@H]4C)cc1c32
InChIInChI=1S/C18H24N2O3S/c1-12-6-3-4-9-20(12)24(22,23)15-10-14-7-5-8-19-17(14)16(11-15)13(2)18(19)21/h10-13H,3-9H2,1-2H3/t12-,13-/m0/s1
InChIKeyKIBYAFQTHYVODB-STQMWFEESA-N
MW348.47 g/mol
LogP2.65
Rot. Bonds2

About (3S)-3-methyl-6-[(2S)-2-methylpiperidin-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one

(3S)-3-methyl-6-[(2S)-2-methylpiperidin-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one (PubChem CID 7526734) has the molecular formula C18H24N2O3S and a molecular weight of 348.47 g/mol. Its IUPAC name is (3S)-3-methyl-6-[(2S)-2-methylpiperidin-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one.

Molecular Properties

Compound Name(3S)-3-methyl-6-[(2S)-2-methylpiperidin-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
PubChem CID7526734
Molecular FormulaC18H24N2O3S
Molecular Weight348.47 g/mol
Exact Mass348.15
IUPAC Name(3S)-3-methyl-6-[(2S)-2-methylpiperidin-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
SMILESC[C@@H]1C(=O)N2CCCc3cc(S(=O)(=O)N4CCCC[C@@H]4C)cc1c32
InChIInChI=1S/C18H24N2O3S/c1-12-6-3-4-9-20(12)24(22,23)15-10-14-7-5-8-19-17(14)16(11-15)13(2)18(19)21/h10-13H,3-9H2,1-2H3/t12-,13-/m0/s1
InChIKeyKIBYAFQTHYVODB-STQMWFEESA-N
XLogP2.65
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-(azepan-1-ylsulfonyl)-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
CID 16803352
(3S)-3-methyl-6-(4-methylpiperazin-1-yl)sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
CID 7526732
(3R)-N-[(2S)-butan-2-yl]-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
CID 7526762
(3R)-N-(3,5-dimethylphenyl)-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
CID 7161351
(3S)-3-methyl-2-oxo-N-propyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
CID 7526715
N-(4-chlorophenyl)-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
CID 22584720
(3R)-N-(4-bromophenyl)-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
CID 51467867
(3R)-N-(4-fluorophenyl)-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
CID 7526812
(3R)-3-methyl-N-(2-methylphenyl)-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
CID 7161379
(3S)-N-(2,3-dichlorophenyl)-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
CID 7526859
(3S)-3-methyl-N-(5-methyl-1,2-oxazol-3-yl)-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
CID 7526721
(3S)-N-(3-methoxypropyl)-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
CID 7526849

Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-6-[(2S)-2-methylpiperidin-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one?
The IUPAC name of (3S)-3-methyl-6-[(2S)-2-methylpiperidin-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one (CID 7526734) is (3S)-3-methyl-6-[(2S)-2-methylpiperidin-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one.
What is the SMILES notation for (3S)-3-methyl-6-[(2S)-2-methylpiperidin-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one?
The canonical SMILES for (3S)-3-methyl-6-[(2S)-2-methylpiperidin-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one is C[C@@H]1C(=O)N2CCCc3cc(S(=O)(=O)N4CCCC[C@@H]4C)cc1c32.
What is the InChIKey of (3S)-3-methyl-6-[(2S)-2-methylpiperidin-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one?
The InChIKey is KIBYAFQTHYVODB-STQMWFEESA-N. The full InChI is InChI=1S/C18H24N2O3S/c1-12-6-3-4-9-20(12)24(22,23)15-10-14-7-5-8-19-17(14)16(11-15)13(2)18(19)21/h10-13H,3-9H2,1-2H3/t12-,13-/m0/s1.
What are the key properties of (3S)-3-methyl-6-[(2S)-2-methylpiperidin-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one?
(3S)-3-methyl-6-[(2S)-2-methylpiperidin-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one has a molecular weight of 348.47 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-6-[(2S)-2-methylpiperidin-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one is sourced from PubChem (CID 7526734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).