6-(azepan-1-ylsulfonyl)-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one

C18H24N2O3S — CID 16803352

IUPAC6-(azepan-1-ylsulfonyl)-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
SMILESCC1C(=O)N2CCCc3cc(S(=O)(=O)N4CCCCCC4)cc1c32
InChIInChI=1S/C18H24N2O3S/c1-13-16-12-15(24(22,23)19-8-4-2-3-5-9-19)11-14-7-6-10-20(17(14)16)18(13)21/h11-13H,2-10H2,1H3
InChIKeyCMMLMBMJVSSAOY-UHFFFAOYSA-N
MW348.47 g/mol
LogP2.65
Rot. Bonds2

About 6-(azepan-1-ylsulfonyl)-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one

6-(azepan-1-ylsulfonyl)-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one (PubChem CID 16803352) has the molecular formula C18H24N2O3S and a molecular weight of 348.47 g/mol. Its IUPAC name is 6-(azepan-1-ylsulfonyl)-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one.

Molecular Properties

Compound Name6-(azepan-1-ylsulfonyl)-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
PubChem CID16803352
Molecular FormulaC18H24N2O3S
Molecular Weight348.47 g/mol
Exact Mass348.15
IUPAC Name6-(azepan-1-ylsulfonyl)-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
SMILESCC1C(=O)N2CCCc3cc(S(=O)(=O)N4CCCCCC4)cc1c32
InChIInChI=1S/C18H24N2O3S/c1-13-16-12-15(24(22,23)19-8-4-2-3-5-9-19)11-14-7-6-10-20(17(14)16)18(13)21/h11-13H,2-10H2,1H3
InChIKeyCMMLMBMJVSSAOY-UHFFFAOYSA-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

(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
(3S)-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
CID 7384570
(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
(3R)-6-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
CID 7384588
(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
(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
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-fluorophenyl)-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
CID 7526812
(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-benzyl-3-methyl-2-oxo-N-propan-2-yl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
CID 7526711

Frequently Asked Questions

What is the IUPAC name of 6-(azepan-1-ylsulfonyl)-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one?
The IUPAC name of 6-(azepan-1-ylsulfonyl)-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one (CID 16803352) is 6-(azepan-1-ylsulfonyl)-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one.
What is the SMILES notation for 6-(azepan-1-ylsulfonyl)-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one?
The canonical SMILES for 6-(azepan-1-ylsulfonyl)-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one is CC1C(=O)N2CCCc3cc(S(=O)(=O)N4CCCCCC4)cc1c32.
What is the InChIKey of 6-(azepan-1-ylsulfonyl)-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one?
The InChIKey is CMMLMBMJVSSAOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O3S/c1-13-16-12-15(24(22,23)19-8-4-2-3-5-9-19)11-14-7-6-10-20(17(14)16)18(13)21/h11-13H,2-10H2,1H3.
What are the key properties of 6-(azepan-1-ylsulfonyl)-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one?
6-(azepan-1-ylsulfonyl)-3-methyl-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 6-(azepan-1-ylsulfonyl)-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one is sourced from PubChem (CID 16803352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).