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

C17H23N3O3S — CID 7526732

IUPAC(3S)-3-methyl-6-(4-methylpiperazin-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)N4CCN(C)CC4)cc1c32
InChIInChI=1S/C17H23N3O3S/c1-12-15-11-14(24(22,23)19-8-6-18(2)7-9-19)10-13-4-3-5-20(16(13)15)17(12)21/h10-12H,3-9H2,1-2H3/t12-/m0/s1
InChIKeyPLLGLROUULZSKT-LBPRGKRZSA-N
MW349.46 g/mol
LogP1.02
Rot. Bonds2

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

(3S)-3-methyl-6-(4-methylpiperazin-1-yl)sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one (PubChem CID 7526732) has the molecular formula C17H23N3O3S and a molecular weight of 349.46 g/mol. Its IUPAC name is (3S)-3-methyl-6-(4-methylpiperazin-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-(4-methylpiperazin-1-yl)sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
PubChem CID7526732
Molecular FormulaC17H23N3O3S
Molecular Weight349.46 g/mol
Exact Mass349.15
IUPAC Name(3S)-3-methyl-6-(4-methylpiperazin-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)N4CCN(C)CC4)cc1c32
InChIInChI=1S/C17H23N3O3S/c1-12-15-11-14(24(22,23)19-8-6-18(2)7-9-19)10-13-4-3-5-20(16(13)15)17(12)21/h10-12H,3-9H2,1-2H3/t12-/m0/s1
InChIKeyPLLGLROUULZSKT-LBPRGKRZSA-N
XLogP1.02
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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)-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
(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
(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)-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
(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
(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 (3S)-3-methyl-6-(4-methylpiperazin-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-(4-methylpiperazin-1-yl)sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one (CID 7526732) is (3S)-3-methyl-6-(4-methylpiperazin-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-(4-methylpiperazin-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-(4-methylpiperazin-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)N4CCN(C)CC4)cc1c32.
What is the InChIKey of (3S)-3-methyl-6-(4-methylpiperazin-1-yl)sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one?
The InChIKey is PLLGLROUULZSKT-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H23N3O3S/c1-12-15-11-14(24(22,23)19-8-6-18(2)7-9-19)10-13-4-3-5-20(16(13)15)17(12)21/h10-12H,3-9H2,1-2H3/t12-/m0/s1.
What are the key properties of (3S)-3-methyl-6-(4-methylpiperazin-1-yl)sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one?
(3S)-3-methyl-6-(4-methylpiperazin-1-yl)sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one has a molecular weight of 349.46 g/mol, XLogP of 1.02, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-6-(4-methylpiperazin-1-yl)sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one is sourced from PubChem (CID 7526732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).