2,2-dimethyl-5-[[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]anilino]methylidene]-1,3-dioxane-4,6-dione

C23H30N2O6S — CID 168539473

IUPAC2,2-dimethyl-5-[[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]anilino]methylidene]-1,3-dioxane-4,6-dione
SMILESCC1(C)CC2CC(C)(CN2S(=O)(=O)c2ccc(NC=C3C(=O)OC(C)(C)OC3=O)cc2)C1
InChIInChI=1S/C23H30N2O6S/c1-21(2)10-16-11-23(5,13-21)14-25(16)32(28,29)17-8-6-15(7-9-17)24-12-18-19(26)30-22(3,4)31-20(18)27/h6-9,12,16,24H,10-11,13-14H2,1-5H3
InChIKeyIMEMSEVWCXBGDP-UHFFFAOYSA-N
MW462.57 g/mol
LogP3.41
Rot. Bonds4

About 2,2-dimethyl-5-[[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]anilino]methylidene]-1,3-dioxane-4,6-dione

2,2-dimethyl-5-[[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]anilino]methylidene]-1,3-dioxane-4,6-dione (PubChem CID 168539473) has the molecular formula C23H30N2O6S and a molecular weight of 462.57 g/mol. Its IUPAC name is 2,2-dimethyl-5-[[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]anilino]methylidene]-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-[[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]anilino]methylidene]-1,3-dioxane-4,6-dione
PubChem CID168539473
Molecular FormulaC23H30N2O6S
Molecular Weight462.57 g/mol
Exact Mass462.18
IUPAC Name2,2-dimethyl-5-[[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]anilino]methylidene]-1,3-dioxane-4,6-dione
SMILESCC1(C)CC2CC(C)(CN2S(=O)(=O)c2ccc(NC=C3C(=O)OC(C)(C)OC3=O)cc2)C1
InChIInChI=1S/C23H30N2O6S/c1-21(2)10-16-11-23(5,13-21)14-25(16)32(28,29)17-8-6-15(7-9-17)24-12-18-19(26)30-22(3,4)31-20(18)27/h6-9,12,16,24H,10-11,13-14H2,1-5H3
InChIKeyIMEMSEVWCXBGDP-UHFFFAOYSA-N
XLogP3.41
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.57
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 2,2-dimethyl-5-[[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]anilino]methylidene]-1,3-dioxane-4,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(benzenesulfonyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
CID 60639753
(1S,5S)-6-(benzenesulfonyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
CID 124544612
4-[[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]aniline
CID 50936527
1,3,3-trimethyl-6-(4-phenoxyphenyl)sulfonyl-6-azabicyclo[3.2.1]octane
CID 25191707
4-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoate
CID 2310299
4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzoic acid
CID 3705367
3-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]aniline
CID 98044379
6-dibenzofuran-2-ylsulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
CID 25191836
6-[4-(1-methoxyethyl)phenyl]sulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
CID 25191705
3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzoic acid
CID 3743643
N-[3-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]phenyl]cyclopropanecarboxamide
CID 98124870
N-(4-methylpiperazin-1-yl)-4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzamide
CID 4180197

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-[[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]anilino]methylidene]-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-[[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]anilino]methylidene]-1,3-dioxane-4,6-dione (CID 168539473) is 2,2-dimethyl-5-[[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]anilino]methylidene]-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-[[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]anilino]methylidene]-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-[[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]anilino]methylidene]-1,3-dioxane-4,6-dione is CC1(C)CC2CC(C)(CN2S(=O)(=O)c2ccc(NC=C3C(=O)OC(C)(C)OC3=O)cc2)C1.
What is the InChIKey of 2,2-dimethyl-5-[[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]anilino]methylidene]-1,3-dioxane-4,6-dione?
The InChIKey is IMEMSEVWCXBGDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O6S/c1-21(2)10-16-11-23(5,13-21)14-25(16)32(28,29)17-8-6-15(7-9-17)24-12-18-19(26)30-22(3,4)31-20(18)27/h6-9,12,16,24H,10-11,13-14H2,1-5H3.
What are the key properties of 2,2-dimethyl-5-[[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]anilino]methylidene]-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-[[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]anilino]methylidene]-1,3-dioxane-4,6-dione has a molecular weight of 462.57 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-[[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]anilino]methylidene]-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168539473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).