2,2,3-trimethyl-7-(4-methylphenyl)sulfonyl-7-azatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-11-carbonitrile

C22H22N2O2S — CID 44512508

IUPAC2,2,3-trimethyl-7-(4-methylphenyl)sulfonyl-7-azatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-11-carbonitrile
SMILESCC1=C2CCN(S(=O)(=O)c3ccc(C)cc3)c3ccc(C#N)c(c32)C1(C)C
InChIInChI=1S/C22H22N2O2S/c1-14-5-8-17(9-6-14)27(25,26)24-12-11-18-15(2)22(3,4)21-16(13-23)7-10-19(24)20(18)21/h5-10H,11-12H2,1-4H3
InChIKeyQDOUIFFAQWFOJQ-UHFFFAOYSA-N
MW378.50 g/mol
LogP4.53
Rot. Bonds2

About 2,2,3-trimethyl-7-(4-methylphenyl)sulfonyl-7-azatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-11-carbonitrile

2,2,3-trimethyl-7-(4-methylphenyl)sulfonyl-7-azatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-11-carbonitrile (PubChem CID 44512508) has the molecular formula C22H22N2O2S and a molecular weight of 378.50 g/mol. Its IUPAC name is 2,2,3-trimethyl-7-(4-methylphenyl)sulfonyl-7-azatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-11-carbonitrile.

Molecular Properties

Compound Name2,2,3-trimethyl-7-(4-methylphenyl)sulfonyl-7-azatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-11-carbonitrile
PubChem CID44512508
Molecular FormulaC22H22N2O2S
Molecular Weight378.50 g/mol
Exact Mass378.14
IUPAC Name2,2,3-trimethyl-7-(4-methylphenyl)sulfonyl-7-azatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-11-carbonitrile
SMILESCC1=C2CCN(S(=O)(=O)c3ccc(C)cc3)c3ccc(C#N)c(c32)C1(C)C
InChIInChI=1S/C22H22N2O2S/c1-14-5-8-17(9-6-14)27(25,26)24-12-11-18-15(2)22(3,4)21-16(13-23)7-10-19(24)20(18)21/h5-10H,11-12H2,1-4H3
InChIKeyQDOUIFFAQWFOJQ-UHFFFAOYSA-N
XLogP4.53
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-methylphenyl)sulfonyl-2,3-dihydroindole-5-carbonitrile
CID 71134780
1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-5-ol
CID 10779793
1-(benzenesulfonyl)-5-methyl-2,3-dihydroindole
CID 110713907
5-amino-8-chloro-1-(4-methylphenyl)sulfonyl-2,3-dihydro-1-benzazepine-4-carbonitrile
CID 139226325
N-[(4-methylphenyl)methyl]-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole-5-carboxamide
CID 23608841
2-[1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-5-yl]ethanamine
CID 14916960
1,4-bis-(4-methylphenyl)sulfonyl-3,5,6,7-tetrahydro-2H-pyrrolo[3,2-b]pyridine
CID 101444934
1-(4-methylphenyl)sulfonyl-2-propan-2-ylideneazetidine
CID 101424960
4-[1-(4-cyanophenyl)sulfonyl-2,3-dihydropyrrolo[2,3-c]pyridin-4-yl]benzonitrile
CID 175996140
4,4-dimethyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroquinoline
CID 91938897
1-(4-methylphenyl)sulfonyl-4-phenylsulfanyl-2H-quinoline-6-carbonitrile
CID 71604782
3-methylidene-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 10956008

Frequently Asked Questions

What is the IUPAC name of 2,2,3-trimethyl-7-(4-methylphenyl)sulfonyl-7-azatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-11-carbonitrile?
The IUPAC name of 2,2,3-trimethyl-7-(4-methylphenyl)sulfonyl-7-azatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-11-carbonitrile (CID 44512508) is 2,2,3-trimethyl-7-(4-methylphenyl)sulfonyl-7-azatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-11-carbonitrile.
What is the SMILES notation for 2,2,3-trimethyl-7-(4-methylphenyl)sulfonyl-7-azatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-11-carbonitrile?
The canonical SMILES for 2,2,3-trimethyl-7-(4-methylphenyl)sulfonyl-7-azatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-11-carbonitrile is CC1=C2CCN(S(=O)(=O)c3ccc(C)cc3)c3ccc(C#N)c(c32)C1(C)C.
What is the InChIKey of 2,2,3-trimethyl-7-(4-methylphenyl)sulfonyl-7-azatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-11-carbonitrile?
The InChIKey is QDOUIFFAQWFOJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O2S/c1-14-5-8-17(9-6-14)27(25,26)24-12-11-18-15(2)22(3,4)21-16(13-23)7-10-19(24)20(18)21/h5-10H,11-12H2,1-4H3.
What are the key properties of 2,2,3-trimethyl-7-(4-methylphenyl)sulfonyl-7-azatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-11-carbonitrile?
2,2,3-trimethyl-7-(4-methylphenyl)sulfonyl-7-azatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-11-carbonitrile has a molecular weight of 378.50 g/mol, XLogP of 4.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3-trimethyl-7-(4-methylphenyl)sulfonyl-7-azatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-11-carbonitrile is sourced from PubChem (CID 44512508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).