2-methyl-11-(4-methylphenyl)sulfonyl-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene

C19H22N2O2S — CID 5264064

IUPAC2-methyl-11-(4-methylphenyl)sulfonyl-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene
SMILESCc1ccc(S(=O)(=O)N2Cc3cccc4c3C(C2)N(C)CC4)cc1
InChIInChI=1S/C19H22N2O2S/c1-14-6-8-17(9-7-14)24(22,23)21-12-16-5-3-4-15-10-11-20(2)18(13-21)19(15)16/h3-9,18H,10-13H2,1-2H3
InChIKeyINGJRXGYEPMZHN-UHFFFAOYSA-N
MW342.46 g/mol
LogP2.73
Rot. Bonds2

About 2-methyl-11-(4-methylphenyl)sulfonyl-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene

2-methyl-11-(4-methylphenyl)sulfonyl-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene (PubChem CID 5264064) has the molecular formula C19H22N2O2S and a molecular weight of 342.46 g/mol. Its IUPAC name is 2-methyl-11-(4-methylphenyl)sulfonyl-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene.

Molecular Properties

Compound Name2-methyl-11-(4-methylphenyl)sulfonyl-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene
PubChem CID5264064
Molecular FormulaC19H22N2O2S
Molecular Weight342.46 g/mol
Exact Mass342.14
IUPAC Name2-methyl-11-(4-methylphenyl)sulfonyl-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene
SMILESCc1ccc(S(=O)(=O)N2Cc3cccc4c3C(C2)N(C)CC4)cc1
InChIInChI=1S/C19H22N2O2S/c1-14-6-8-17(9-7-14)24(22,23)21-12-16-5-3-4-15-10-11-20(2)18(13-21)19(15)16/h3-9,18H,10-13H2,1-2H3
InChIKeyINGJRXGYEPMZHN-UHFFFAOYSA-N
XLogP2.73
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

11-(benzenesulfonyl)-2-methyl-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene
CID 5264059
methyl N-[4-[(2-methyl-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-11-yl)sulfonyl]phenyl]carbamate
CID 5264067
2-[(3S)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline
CID 124709196
1-methyl-4,7,10-tris-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane
CID 12035988
3,6-bis-(4-methylphenyl)sulfonyl-3,6,12-triazabicyclo[6.3.1]dodeca-1(12),8,10-triene
CID 15069694
(1E,8E)-6,13-bis-(4-methylphenyl)sulfonyl-6,13-diazatricyclo[9.3.0.04,8]tetradeca-1,8-diene
CID 12983128
1,2-dimethyl-4-(4-methylphenyl)sulfonylpiperazine
CID 110707656
4-bromo-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole
CID 15167897
(4R)-3-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-4-phenylimidazolidine
CID 132992661
3-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-4-phenylimidazolidine
CID 132992751
(3Z)-1,6-bis-(4-methylphenyl)sulfonyl-5,7-dihydro-2H-1,6-benzodiazonine
CID 132608825
(11bS)-2-(4-tert-butylphenyl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CID 51618393

Frequently Asked Questions

What is the IUPAC name of 2-methyl-11-(4-methylphenyl)sulfonyl-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene?
The IUPAC name of 2-methyl-11-(4-methylphenyl)sulfonyl-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene (CID 5264064) is 2-methyl-11-(4-methylphenyl)sulfonyl-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene.
What is the SMILES notation for 2-methyl-11-(4-methylphenyl)sulfonyl-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene?
The canonical SMILES for 2-methyl-11-(4-methylphenyl)sulfonyl-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene is Cc1ccc(S(=O)(=O)N2Cc3cccc4c3C(C2)N(C)CC4)cc1.
What is the InChIKey of 2-methyl-11-(4-methylphenyl)sulfonyl-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene?
The InChIKey is INGJRXGYEPMZHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2S/c1-14-6-8-17(9-7-14)24(22,23)21-12-16-5-3-4-15-10-11-20(2)18(13-21)19(15)16/h3-9,18H,10-13H2,1-2H3.
What are the key properties of 2-methyl-11-(4-methylphenyl)sulfonyl-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene?
2-methyl-11-(4-methylphenyl)sulfonyl-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene has a molecular weight of 342.46 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-11-(4-methylphenyl)sulfonyl-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene is sourced from PubChem (CID 5264064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).