6,7-dimethylidene-3-(4-methylphenyl)sulfonyl-1-naphthalen-1-yl-3-azabicyclo[3.1.1]heptane

C25H23NO2S — CID 101471695

IUPAC6,7-dimethylidene-3-(4-methylphenyl)sulfonyl-1-naphthalen-1-yl-3-azabicyclo[3.1.1]heptane
SMILESC=C1C2CN(S(=O)(=O)c3ccc(C)cc3)CC1(c1cccc3ccccc13)C2=C
InChIInChI=1S/C25H23NO2S/c1-17-11-13-21(14-12-17)29(27,28)26-15-23-18(2)25(16-26,19(23)3)24-10-6-8-20-7-4-5-9-22(20)24/h4-14,23H,2-3,15-16H2,1H3
InChIKeyAGIFNGQDKYKLCI-UHFFFAOYSA-N
MW401.53 g/mol
LogP4.83
Rot. Bonds3

About 6,7-dimethylidene-3-(4-methylphenyl)sulfonyl-1-naphthalen-1-yl-3-azabicyclo[3.1.1]heptane

6,7-dimethylidene-3-(4-methylphenyl)sulfonyl-1-naphthalen-1-yl-3-azabicyclo[3.1.1]heptane (PubChem CID 101471695) has the molecular formula C25H23NO2S and a molecular weight of 401.53 g/mol. Its IUPAC name is 6,7-dimethylidene-3-(4-methylphenyl)sulfonyl-1-naphthalen-1-yl-3-azabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name6,7-dimethylidene-3-(4-methylphenyl)sulfonyl-1-naphthalen-1-yl-3-azabicyclo[3.1.1]heptane
PubChem CID101471695
Molecular FormulaC25H23NO2S
Molecular Weight401.53 g/mol
Exact Mass401.14
IUPAC Name6,7-dimethylidene-3-(4-methylphenyl)sulfonyl-1-naphthalen-1-yl-3-azabicyclo[3.1.1]heptane
SMILESC=C1C2CN(S(=O)(=O)c3ccc(C)cc3)CC1(c1cccc3ccccc13)C2=C
InChIInChI=1S/C25H23NO2S/c1-17-11-13-21(14-12-17)29(27,28)26-15-23-18(2)25(16-26,19(23)3)24-10-6-8-20-7-4-5-9-22(20)24/h4-14,23H,2-3,15-16H2,1H3
InChIKeyAGIFNGQDKYKLCI-UHFFFAOYSA-N
XLogP4.83
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(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
(4S,5R)-5-amino-3,3-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-4-ol
CID 98106436
methyl (7aS,10aS)-9-(4-methylphenyl)sulfonyl-7a,8,10,11-tetrahydro-7H-naphtho[1,2-f]isoindole-10a-carboxylate
CID 164665972
2,6-bis-(4-methylphenyl)sulfonyl-2,6-diazaspiro[3.3]heptane
CID 44829122
(1S,4S,5S)-2-(4-methylphenyl)sulfonyl-5-naphthalen-1-yl-2-aza-5-phosphabicyclo[2.2.1]heptane
CID 117064678
(1S,5R)-3-(4-methylphenyl)sulfonyl-1-phenyl-6-oxa-3-azabicyclo[3.1.0]hexane
CID 134928061
(3R)-1-(4-methylphenyl)sulfonyl-N-naphthalen-1-ylpiperidine-3-carboxamide
CID 1078452
(3R,5R)-3-fluoro-3-methyl-1-(4-methylphenyl)sulfonyl-5-phenylpiperidine
CID 71477070
(4S,4'R)-4'-ethenyl-1'-(4-methylphenyl)sulfonylspiro[naphthalene-4,3'-pyrrolidine]-1-one
CID 135069988
4-(2-fluorophenyl)-3-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxylic acid
CID 13094250
3-(4-methylphenyl)sulfonyl-5-phenyl-4,5-dihydro-1H-benzo[g][3]benzazepin-2-one
CID 155907204

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethylidene-3-(4-methylphenyl)sulfonyl-1-naphthalen-1-yl-3-azabicyclo[3.1.1]heptane?
The IUPAC name of 6,7-dimethylidene-3-(4-methylphenyl)sulfonyl-1-naphthalen-1-yl-3-azabicyclo[3.1.1]heptane (CID 101471695) is 6,7-dimethylidene-3-(4-methylphenyl)sulfonyl-1-naphthalen-1-yl-3-azabicyclo[3.1.1]heptane.
What is the SMILES notation for 6,7-dimethylidene-3-(4-methylphenyl)sulfonyl-1-naphthalen-1-yl-3-azabicyclo[3.1.1]heptane?
The canonical SMILES for 6,7-dimethylidene-3-(4-methylphenyl)sulfonyl-1-naphthalen-1-yl-3-azabicyclo[3.1.1]heptane is C=C1C2CN(S(=O)(=O)c3ccc(C)cc3)CC1(c1cccc3ccccc13)C2=C.
What is the InChIKey of 6,7-dimethylidene-3-(4-methylphenyl)sulfonyl-1-naphthalen-1-yl-3-azabicyclo[3.1.1]heptane?
The InChIKey is AGIFNGQDKYKLCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO2S/c1-17-11-13-21(14-12-17)29(27,28)26-15-23-18(2)25(16-26,19(23)3)24-10-6-8-20-7-4-5-9-22(20)24/h4-14,23H,2-3,15-16H2,1H3.
What are the key properties of 6,7-dimethylidene-3-(4-methylphenyl)sulfonyl-1-naphthalen-1-yl-3-azabicyclo[3.1.1]heptane?
6,7-dimethylidene-3-(4-methylphenyl)sulfonyl-1-naphthalen-1-yl-3-azabicyclo[3.1.1]heptane has a molecular weight of 401.53 g/mol, XLogP of 4.83, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethylidene-3-(4-methylphenyl)sulfonyl-1-naphthalen-1-yl-3-azabicyclo[3.1.1]heptane is sourced from PubChem (CID 101471695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).