(6R,7E)-7-benzylidene-11,11-dimethyl-3λ6-thia-4,5-diazatricyclo[6.2.1.01,6]undecane 3,3-dioxide

C17H22N2O2S — CID 135014855

IUPAC(6R,7E)-7-benzylidene-11,11-dimethyl-3λ6-thia-4,5-diazatricyclo[6.2.1.01,6]undecane 3,3-dioxide
SMILESCC1(C)C2CCC13CS(=O)(=O)NN[C@@H]3/C2=C/c1ccccc1
InChIInChI=1S/C17H22N2O2S/c1-16(2)14-8-9-17(16)11-22(20,21)19-18-15(17)13(14)10-12-6-4-3-5-7-12/h3-7,10,14-15,18-19H,8-9,11H2,1-2H3/b13-10+/t14?,15-,17?/m1/s1
InChIKeyJXYOBFNVCZMLMT-SBVLVVAXSA-N
MW318.44 g/mol
LogP2.31
Rot. Bonds1

About (6R,7E)-7-benzylidene-11,11-dimethyl-3λ6-thia-4,5-diazatricyclo[6.2.1.01,6]undecane 3,3-dioxide

(6R,7E)-7-benzylidene-11,11-dimethyl-3λ6-thia-4,5-diazatricyclo[6.2.1.01,6]undecane 3,3-dioxide (PubChem CID 135014855) has the molecular formula C17H22N2O2S and a molecular weight of 318.44 g/mol. Its IUPAC name is (6R,7E)-7-benzylidene-11,11-dimethyl-3λ6-thia-4,5-diazatricyclo[6.2.1.01,6]undecane 3,3-dioxide.

Molecular Properties

Compound Name(6R,7E)-7-benzylidene-11,11-dimethyl-3λ6-thia-4,5-diazatricyclo[6.2.1.01,6]undecane 3,3-dioxide
PubChem CID135014855
Molecular FormulaC17H22N2O2S
Molecular Weight318.44 g/mol
Exact Mass318.14
IUPAC Name(6R,7E)-7-benzylidene-11,11-dimethyl-3λ6-thia-4,5-diazatricyclo[6.2.1.01,6]undecane 3,3-dioxide
SMILESCC1(C)C2CCC13CS(=O)(=O)NN[C@@H]3/C2=C/c1ccccc1
InChIInChI=1S/C17H22N2O2S/c1-16(2)14-8-9-17(16)11-22(20,21)19-18-15(17)13(14)10-12-6-4-3-5-7-12/h3-7,10,14-15,18-19H,8-9,11H2,1-2H3/b13-10+/t14?,15-,17?/m1/s1
InChIKeyJXYOBFNVCZMLMT-SBVLVVAXSA-N
XLogP2.31
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3E)-3-benzylidene-4,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 18805078
(3Z)-3-benzylidene-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one;N,N-dimethylmethanamine
CID 70538112
(3E)-3-benzylidene-1,4,4-trimethylbicyclo[3.2.0]heptan-2-one
CID 90473499
1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-5-yl)-3-phenylprop-2-en-1-one
CID 150421939
3-benzylidene-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 157212081
(5E)-5-benzylidene-2,2,4-trimethylcyclopentan-1-ol
CID 102014936
1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-phenylprop-2-yn-1-one
CID 11336847
2-[(5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]benzoic acid
CID 175687904
2-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]benzoic acid
CID 15319294
2-(benzhydrylideneamino)-1-[(1R,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]ethanone
CID 56845269
benzyl-[2-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-oxoethyl]-bis(prop-2-enyl)azanium
CID 102206523
cis-(1S,2S)-1-methyl-2-phenylcyclobutane-1-carboxylic acid
CID 99992019

Frequently Asked Questions

What is the IUPAC name of (6R,7E)-7-benzylidene-11,11-dimethyl-3λ6-thia-4,5-diazatricyclo[6.2.1.01,6]undecane 3,3-dioxide?
The IUPAC name of (6R,7E)-7-benzylidene-11,11-dimethyl-3λ6-thia-4,5-diazatricyclo[6.2.1.01,6]undecane 3,3-dioxide (CID 135014855) is (6R,7E)-7-benzylidene-11,11-dimethyl-3λ6-thia-4,5-diazatricyclo[6.2.1.01,6]undecane 3,3-dioxide.
What is the SMILES notation for (6R,7E)-7-benzylidene-11,11-dimethyl-3λ6-thia-4,5-diazatricyclo[6.2.1.01,6]undecane 3,3-dioxide?
The canonical SMILES for (6R,7E)-7-benzylidene-11,11-dimethyl-3λ6-thia-4,5-diazatricyclo[6.2.1.01,6]undecane 3,3-dioxide is CC1(C)C2CCC13CS(=O)(=O)NN[C@@H]3/C2=C/c1ccccc1.
What is the InChIKey of (6R,7E)-7-benzylidene-11,11-dimethyl-3λ6-thia-4,5-diazatricyclo[6.2.1.01,6]undecane 3,3-dioxide?
The InChIKey is JXYOBFNVCZMLMT-SBVLVVAXSA-N. The full InChI is InChI=1S/C17H22N2O2S/c1-16(2)14-8-9-17(16)11-22(20,21)19-18-15(17)13(14)10-12-6-4-3-5-7-12/h3-7,10,14-15,18-19H,8-9,11H2,1-2H3/b13-10+/t14?,15-,17?/m1/s1.
What are the key properties of (6R,7E)-7-benzylidene-11,11-dimethyl-3λ6-thia-4,5-diazatricyclo[6.2.1.01,6]undecane 3,3-dioxide?
(6R,7E)-7-benzylidene-11,11-dimethyl-3λ6-thia-4,5-diazatricyclo[6.2.1.01,6]undecane 3,3-dioxide has a molecular weight of 318.44 g/mol, XLogP of 2.31, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7E)-7-benzylidene-11,11-dimethyl-3λ6-thia-4,5-diazatricyclo[6.2.1.01,6]undecane 3,3-dioxide is sourced from PubChem (CID 135014855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).