7,8-dimethyl-3-(4-methylphenyl)sulfonyl-3-azatetracyclo[5.3.1.01,5.05,10]undec-8-ene

C19H23NO2S — CID 135006764

IUPAC7,8-dimethyl-3-(4-methylphenyl)sulfonyl-3-azatetracyclo[5.3.1.01,5.05,10]undec-8-ene
SMILESCC1=CC2C34CN(S(=O)(=O)c5ccc(C)cc5)CC23CC1(C)C4
InChIInChI=1S/C19H23NO2S/c1-13-4-6-15(7-5-13)23(21,22)20-11-18-9-17(3)10-19(18,12-20)16(18)8-14(17)2/h4-8,16H,9-12H2,1-3H3
InChIKeyIXBMNUCTQPDZGJ-UHFFFAOYSA-N
MW329.46 g/mol
LogP3.36
Rot. Bonds2

About 7,8-dimethyl-3-(4-methylphenyl)sulfonyl-3-azatetracyclo[5.3.1.01,5.05,10]undec-8-ene

7,8-dimethyl-3-(4-methylphenyl)sulfonyl-3-azatetracyclo[5.3.1.01,5.05,10]undec-8-ene (PubChem CID 135006764) has the molecular formula C19H23NO2S and a molecular weight of 329.46 g/mol. Its IUPAC name is 7,8-dimethyl-3-(4-methylphenyl)sulfonyl-3-azatetracyclo[5.3.1.01,5.05,10]undec-8-ene.

Molecular Properties

Compound Name7,8-dimethyl-3-(4-methylphenyl)sulfonyl-3-azatetracyclo[5.3.1.01,5.05,10]undec-8-ene
PubChem CID135006764
Molecular FormulaC19H23NO2S
Molecular Weight329.46 g/mol
Exact Mass329.14
IUPAC Name7,8-dimethyl-3-(4-methylphenyl)sulfonyl-3-azatetracyclo[5.3.1.01,5.05,10]undec-8-ene
SMILESCC1=CC2C34CN(S(=O)(=O)c5ccc(C)cc5)CC23CC1(C)C4
InChIInChI=1S/C19H23NO2S/c1-13-4-6-15(7-5-13)23(21,22)20-11-18-9-17(3)10-19(18,12-20)16(18)8-14(17)2/h4-8,16H,9-12H2,1-3H3
InChIKeyIXBMNUCTQPDZGJ-UHFFFAOYSA-N
XLogP3.36
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.46
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 7,8-dimethyl-3-(4-methylphenyl)sulfonyl-3-azatetracyclo[5.3.1.01,5.05,10]undec-8-ene 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

2,6-bis-(4-methylphenyl)sulfonyl-2,6-diazaspiro[3.3]heptane
CID 44829122
5,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-3-ol
CID 52950936
3,3-bis(bromomethyl)-1-(4-methylphenyl)sulfonylazetidine
CID 56776985
1-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.1.1]heptan-6-one
CID 21310580
(4S,5R)-5-amino-3,3-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-4-ol
CID 98106436
3,7-dibromo-3,7-bis(bromomethyl)-1,5-bis-(4-methylphenyl)sulfonyl-1,5-diazocane
CID 10557090
(1R,5R,12S,16S)-3,14-bis-(4-methylphenyl)sulfonyl-3,14-diazaheptacyclo[14.6.2.25,12.01,5.06,11.012,16.017,22]hexacosa-6,8,10,17,19,21,23,25-octaene
CID 132511082
(1R,5S,12R,16S)-3,14-bis-(4-methylphenyl)sulfonyl-3,14-diazaheptacyclo[14.6.2.25,12.01,5.06,11.012,16.017,22]hexacosa-6,8,10,17,19,21,23,25-octaene
CID 132511083
(1R,6S)-1-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.1.0]heptan-5-one
CID 122233234
4-methyl-1-(4-methylphenyl)sulfonylpiperidin-4-ol
CID 81103611
(1R,5S)-7-(4-methylphenyl)sulfonyl-3,7-diazabicyclo[3.3.1]nonane-2,4-dione
CID 92539490
1-(4-methylphenyl)sulfonyl-azacycloundecane
CID 12715310

Frequently Asked Questions

What is the IUPAC name of 7,8-dimethyl-3-(4-methylphenyl)sulfonyl-3-azatetracyclo[5.3.1.01,5.05,10]undec-8-ene?
The IUPAC name of 7,8-dimethyl-3-(4-methylphenyl)sulfonyl-3-azatetracyclo[5.3.1.01,5.05,10]undec-8-ene (CID 135006764) is 7,8-dimethyl-3-(4-methylphenyl)sulfonyl-3-azatetracyclo[5.3.1.01,5.05,10]undec-8-ene.
What is the SMILES notation for 7,8-dimethyl-3-(4-methylphenyl)sulfonyl-3-azatetracyclo[5.3.1.01,5.05,10]undec-8-ene?
The canonical SMILES for 7,8-dimethyl-3-(4-methylphenyl)sulfonyl-3-azatetracyclo[5.3.1.01,5.05,10]undec-8-ene is CC1=CC2C34CN(S(=O)(=O)c5ccc(C)cc5)CC23CC1(C)C4.
What is the InChIKey of 7,8-dimethyl-3-(4-methylphenyl)sulfonyl-3-azatetracyclo[5.3.1.01,5.05,10]undec-8-ene?
The InChIKey is IXBMNUCTQPDZGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO2S/c1-13-4-6-15(7-5-13)23(21,22)20-11-18-9-17(3)10-19(18,12-20)16(18)8-14(17)2/h4-8,16H,9-12H2,1-3H3.
What are the key properties of 7,8-dimethyl-3-(4-methylphenyl)sulfonyl-3-azatetracyclo[5.3.1.01,5.05,10]undec-8-ene?
7,8-dimethyl-3-(4-methylphenyl)sulfonyl-3-azatetracyclo[5.3.1.01,5.05,10]undec-8-ene has a molecular weight of 329.46 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethyl-3-(4-methylphenyl)sulfonyl-3-azatetracyclo[5.3.1.01,5.05,10]undec-8-ene is sourced from PubChem (CID 135006764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).