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

C18H20N2O2S — CID 5264059

IUPAC11-(benzenesulfonyl)-2-methyl-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene
SMILESCN1CCc2cccc3c2C1CN(S(=O)(=O)c1ccccc1)C3
InChIInChI=1S/C18H20N2O2S/c1-19-11-10-14-6-5-7-15-12-20(13-17(19)18(14)15)23(21,22)16-8-3-2-4-9-16/h2-9,17H,10-13H2,1H3
InChIKeyMVNVWTJTVBYWDB-UHFFFAOYSA-N
MW328.44 g/mol
LogP2.42
Rot. Bonds2

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

11-(benzenesulfonyl)-2-methyl-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene (PubChem CID 5264059) has the molecular formula C18H20N2O2S and a molecular weight of 328.44 g/mol. Its IUPAC name is 11-(benzenesulfonyl)-2-methyl-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene.

Molecular Properties

Compound Name11-(benzenesulfonyl)-2-methyl-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene
PubChem CID5264059
Molecular FormulaC18H20N2O2S
Molecular Weight328.44 g/mol
Exact Mass328.12
IUPAC Name11-(benzenesulfonyl)-2-methyl-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene
SMILESCN1CCc2cccc3c2C1CN(S(=O)(=O)c1ccccc1)C3
InChIInChI=1S/C18H20N2O2S/c1-19-11-10-14-6-5-7-15-12-20(13-17(19)18(14)15)23(21,22)16-8-3-2-4-9-16/h2-9,17H,10-13H2,1H3
InChIKeyMVNVWTJTVBYWDB-UHFFFAOYSA-N
XLogP2.42
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-11-(4-methylphenyl)sulfonyl-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene
CID 5264064
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
(2S)-4-(benzenesulfonyl)-2-(4-fluorophenyl)-1-methylpiperazine
CID 94915318
1-[1-(benzenesulfonyl)piperidin-4-yl]-2-methyl-3,4-dihydro-1H-isoquinoline
CID 5263828
4-(4-fluorophenyl)sulfonyl-1-methyl-2-phenylpiperazine
CID 53189132
(2R)-4-(4-fluorophenyl)sulfonyl-1-methyl-2-phenylpiperazine
CID 129418750
(11bS)-2-(4-tert-butylphenyl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CID 51618393
(11bR)-2-(3-chlorophenyl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CID 51709795
(11bR)-2-(4-methoxyphenyl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CID 51709753
(11bR)-2-(4-propan-2-ylphenyl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CID 51709763
(11bR)-2-(4-bromophenyl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CID 51711405
7-(benzenesulfonyl)-2-methyl-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one
CID 162792955

Frequently Asked Questions

What is the IUPAC name of 11-(benzenesulfonyl)-2-methyl-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene?
The IUPAC name of 11-(benzenesulfonyl)-2-methyl-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene (CID 5264059) is 11-(benzenesulfonyl)-2-methyl-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene.
What is the SMILES notation for 11-(benzenesulfonyl)-2-methyl-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene?
The canonical SMILES for 11-(benzenesulfonyl)-2-methyl-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene is CN1CCc2cccc3c2C1CN(S(=O)(=O)c1ccccc1)C3.
What is the InChIKey of 11-(benzenesulfonyl)-2-methyl-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene?
The InChIKey is MVNVWTJTVBYWDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2S/c1-19-11-10-14-6-5-7-15-12-20(13-17(19)18(14)15)23(21,22)16-8-3-2-4-9-16/h2-9,17H,10-13H2,1H3.
What are the key properties of 11-(benzenesulfonyl)-2-methyl-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene?
11-(benzenesulfonyl)-2-methyl-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene has a molecular weight of 328.44 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(benzenesulfonyl)-2-methyl-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene is sourced from PubChem (CID 5264059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).