8,8,11-trimethyl-3-(4-methylphenyl)sulfonyl-3-azatricyclo[5.2.2.01,5]undec-10-en-9-one

C20H25NO3S — CID 135013195

IUPAC8,8,11-trimethyl-3-(4-methylphenyl)sulfonyl-3-azatricyclo[5.2.2.01,5]undec-10-en-9-one
SMILESCC1=CC23CN(S(=O)(=O)c4ccc(C)cc4)CC2CC1C(C)(C)C3=O
InChIInChI=1S/C20H25NO3S/c1-13-5-7-16(8-6-13)25(23,24)21-11-15-9-17-14(2)10-20(15,12-21)18(22)19(17,3)4/h5-8,10,15,17H,9,11-12H2,1-4H3
InChIKeyMCSBAYPAHSUTRI-UHFFFAOYSA-N
MW359.49 g/mol
LogP3.18
Rot. Bonds2

About 8,8,11-trimethyl-3-(4-methylphenyl)sulfonyl-3-azatricyclo[5.2.2.01,5]undec-10-en-9-one

8,8,11-trimethyl-3-(4-methylphenyl)sulfonyl-3-azatricyclo[5.2.2.01,5]undec-10-en-9-one (PubChem CID 135013195) has the molecular formula C20H25NO3S and a molecular weight of 359.49 g/mol. Its IUPAC name is 8,8,11-trimethyl-3-(4-methylphenyl)sulfonyl-3-azatricyclo[5.2.2.01,5]undec-10-en-9-one.

Molecular Properties

Compound Name8,8,11-trimethyl-3-(4-methylphenyl)sulfonyl-3-azatricyclo[5.2.2.01,5]undec-10-en-9-one
PubChem CID135013195
Molecular FormulaC20H25NO3S
Molecular Weight359.49 g/mol
Exact Mass359.16
IUPAC Name8,8,11-trimethyl-3-(4-methylphenyl)sulfonyl-3-azatricyclo[5.2.2.01,5]undec-10-en-9-one
SMILESCC1=CC23CN(S(=O)(=O)c4ccc(C)cc4)CC2CC1C(C)(C)C3=O
InChIInChI=1S/C20H25NO3S/c1-13-5-7-16(8-6-13)25(23,24)21-11-15-9-17-14(2)10-20(15,12-21)18(22)19(17,3)4/h5-8,10,15,17H,9,11-12H2,1-4H3
InChIKeyMCSBAYPAHSUTRI-UHFFFAOYSA-N
XLogP3.18
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.49
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5,5-Dimethyl-2-({1-[(4-methylphenyl)sulfonyl]-4-piperidinyl}carbonyl)-1,3-cyclohexanedione
CID 1477696
2-[(1S,2R,5R,6R,7S,8R)-6-methyl-4-(4-methylphenyl)sulfonyl-4-azatricyclo[6.2.1.02,7]undecan-5-yl]cyclohexan-1-one
CID 42627936
[(3S,4R)-1-(4-methylphenyl)sulfonyl-4-[(E)-prop-1-enyl]pyrrolidin-3-yl]-phenylmethanone
CID 46930113
[(3S,4R)-1-(4-methylphenyl)sulfonyl-4-[(E)-3-phenylprop-1-enyl]pyrrolidin-3-yl]-phenylmethanone
CID 46930114
(3aR,7aS)-6,7-dibutyl-2-(4-methylphenyl)sulfonyl-3,3a,4,7a-tetrahydro-1H-isoindol-5-one
CID 101518537
(3aR,7aS)-7-butyl-2-(4-methylphenyl)sulfonyl-3,3a,4,7a-tetrahydro-1H-isoindol-5-one
CID 101518538
(3aR,7aS)-2-(4-methylphenyl)sulfonyl-6,7-diphenyl-3,3a,4,7a-tetrahydro-1H-isoindol-5-one
CID 101518539
[(3R,4S)-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-(4-methylphenyl)methanone
CID 139091582
(1S,2S,6R,10S,11R)-5-(4-methylphenyl)sulfonyl-5-azatetracyclo[9.2.1.02,6.02,10]tetradec-12-en-3-one
CID 139190316
1-[2-(4-Methylphenyl)sulfonyl-1,3,9,9a-tetrahydrobenzo[f]isoindol-4-yl]ethanone
CID 89904274
1-[1-(4-Methylphenyl)sulfonyl-4-phenylpiperidin-4-yl]ethanone
CID 20644460
[4,4-Dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-(4-fluorophenyl)methanone
CID 155664871

Frequently Asked Questions

What is the IUPAC name of 8,8,11-trimethyl-3-(4-methylphenyl)sulfonyl-3-azatricyclo[5.2.2.01,5]undec-10-en-9-one?
The IUPAC name of 8,8,11-trimethyl-3-(4-methylphenyl)sulfonyl-3-azatricyclo[5.2.2.01,5]undec-10-en-9-one (CID 135013195) is 8,8,11-trimethyl-3-(4-methylphenyl)sulfonyl-3-azatricyclo[5.2.2.01,5]undec-10-en-9-one.
What is the SMILES notation for 8,8,11-trimethyl-3-(4-methylphenyl)sulfonyl-3-azatricyclo[5.2.2.01,5]undec-10-en-9-one?
The canonical SMILES for 8,8,11-trimethyl-3-(4-methylphenyl)sulfonyl-3-azatricyclo[5.2.2.01,5]undec-10-en-9-one is CC1=CC23CN(S(=O)(=O)c4ccc(C)cc4)CC2CC1C(C)(C)C3=O.
What is the InChIKey of 8,8,11-trimethyl-3-(4-methylphenyl)sulfonyl-3-azatricyclo[5.2.2.01,5]undec-10-en-9-one?
The InChIKey is MCSBAYPAHSUTRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO3S/c1-13-5-7-16(8-6-13)25(23,24)21-11-15-9-17-14(2)10-20(15,12-21)18(22)19(17,3)4/h5-8,10,15,17H,9,11-12H2,1-4H3.
What are the key properties of 8,8,11-trimethyl-3-(4-methylphenyl)sulfonyl-3-azatricyclo[5.2.2.01,5]undec-10-en-9-one?
8,8,11-trimethyl-3-(4-methylphenyl)sulfonyl-3-azatricyclo[5.2.2.01,5]undec-10-en-9-one has a molecular weight of 359.49 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8,11-trimethyl-3-(4-methylphenyl)sulfonyl-3-azatricyclo[5.2.2.01,5]undec-10-en-9-one is sourced from PubChem (CID 135013195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).