9-(4-methylphenyl)sulfonyl-8-[(E)-2-phenylethenyl]-9-azaspiro[5.6]dodecane

C26H33NO2S — CID 165177345

IUPAC9-(4-methylphenyl)sulfonyl-8-[(E)-2-phenylethenyl]-9-azaspiro[5.6]dodecane
SMILESCc1ccc(S(=O)(=O)N2CCCC3(CCCCC3)CC2/C=C/c2ccccc2)cc1
InChIInChI=1S/C26H33NO2S/c1-22-11-15-25(16-12-22)30(28,29)27-20-8-19-26(17-6-3-7-18-26)21-24(27)14-13-23-9-4-2-5-10-23/h2,4-5,9-16,24H,3,6-8,17-21H2,1H3/b14-13+
InChIKeyMCVSLATUOPOOFJ-BUHFOSPRSA-N
MW423.62 g/mol
LogP6.20
Rot. Bonds4

About 9-(4-methylphenyl)sulfonyl-8-[(E)-2-phenylethenyl]-9-azaspiro[5.6]dodecane

9-(4-methylphenyl)sulfonyl-8-[(E)-2-phenylethenyl]-9-azaspiro[5.6]dodecane (PubChem CID 165177345) has the molecular formula C26H33NO2S and a molecular weight of 423.62 g/mol. Its IUPAC name is 9-(4-methylphenyl)sulfonyl-8-[(E)-2-phenylethenyl]-9-azaspiro[5.6]dodecane.

Molecular Properties

Compound Name9-(4-methylphenyl)sulfonyl-8-[(E)-2-phenylethenyl]-9-azaspiro[5.6]dodecane
PubChem CID165177345
Molecular FormulaC26H33NO2S
Molecular Weight423.62 g/mol
Exact Mass423.22
IUPAC Name9-(4-methylphenyl)sulfonyl-8-[(E)-2-phenylethenyl]-9-azaspiro[5.6]dodecane
SMILESCc1ccc(S(=O)(=O)N2CCCC3(CCCCC3)CC2/C=C/c2ccccc2)cc1
InChIInChI=1S/C26H33NO2S/c1-22-11-15-25(16-12-22)30(28,29)27-20-8-19-26(17-6-3-7-18-26)21-24(27)14-13-23-9-4-2-5-10-23/h2,4-5,9-16,24H,3,6-8,17-21H2,1H3/b14-13+
InChIKeyMCVSLATUOPOOFJ-BUHFOSPRSA-N
XLogP6.20
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.62
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 9-(4-methylphenyl)sulfonyl-8-[(E)-2-phenylethenyl]-9-azaspiro[5.6]dodecane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4,4-dimethyl-1-(4-methylphenyl)sulfonyl-2-[(E)-2-(4-phenylphenyl)ethenyl]azepane
CID 165177342
4,4-dimethyl-2-[(E)-2-phenylethenyl]-1-(4-propan-2-ylphenyl)sulfonylazepane
CID 165177333
4,4-dimethyl-1-(4-methylphenyl)sulfonyl-2-[2-(4-methylsulfanylphenyl)ethenyl]azepane
CID 175379204
4-(4-methylphenyl)sulfonyl-3-[(E)-2-phenylethenyl]morpholine
CID 162411653
4,4-dimethyl-1-naphthalen-2-ylsulfonyl-2-(2-phenylethenyl)azepane
CID 175298358
5,5-dimethyl-1-(4-methylphenyl)sulfonyl-2-[(E)-2-phenylethenyl]piperidine
CID 102436377
(2S,6R)-3-(4-methylphenyl)sulfonyl-6-phenyl-2-[(E)-2-phenylethenyl]-1,3-oxazinane
CID 16731482
2,3-dimethyl-4-(4-methylphenyl)sulfonyl-6-[(E)-2-phenylethenyl]morpholine
CID 175950133
(2S,3R,6S)-2,3-dimethyl-4-(4-methylphenyl)sulfonyl-6-[(E)-2-phenylethenyl]morpholine
CID 170172684
(2R,5R)-2-methyl-1-(4-methylphenyl)sulfonyl-5-[(E)-2-phenylethenyl]-2,5-dihydropyrrole
CID 134926258
(2R)-2-methyl-1-[4-[(E)-2-phenylethenyl]phenyl]sulfonylpyrrolidine
CID 59100261
[2-(4-methylphenyl)sulfonyl-2-azaspiro[4.5]decan-3-yl]methanol
CID 15707467

Frequently Asked Questions

What is the IUPAC name of 9-(4-methylphenyl)sulfonyl-8-[(E)-2-phenylethenyl]-9-azaspiro[5.6]dodecane?
The IUPAC name of 9-(4-methylphenyl)sulfonyl-8-[(E)-2-phenylethenyl]-9-azaspiro[5.6]dodecane (CID 165177345) is 9-(4-methylphenyl)sulfonyl-8-[(E)-2-phenylethenyl]-9-azaspiro[5.6]dodecane.
What is the SMILES notation for 9-(4-methylphenyl)sulfonyl-8-[(E)-2-phenylethenyl]-9-azaspiro[5.6]dodecane?
The canonical SMILES for 9-(4-methylphenyl)sulfonyl-8-[(E)-2-phenylethenyl]-9-azaspiro[5.6]dodecane is Cc1ccc(S(=O)(=O)N2CCCC3(CCCCC3)CC2/C=C/c2ccccc2)cc1.
What is the InChIKey of 9-(4-methylphenyl)sulfonyl-8-[(E)-2-phenylethenyl]-9-azaspiro[5.6]dodecane?
The InChIKey is MCVSLATUOPOOFJ-BUHFOSPRSA-N. The full InChI is InChI=1S/C26H33NO2S/c1-22-11-15-25(16-12-22)30(28,29)27-20-8-19-26(17-6-3-7-18-26)21-24(27)14-13-23-9-4-2-5-10-23/h2,4-5,9-16,24H,3,6-8,17-21H2,1H3/b14-13+.
What are the key properties of 9-(4-methylphenyl)sulfonyl-8-[(E)-2-phenylethenyl]-9-azaspiro[5.6]dodecane?
9-(4-methylphenyl)sulfonyl-8-[(E)-2-phenylethenyl]-9-azaspiro[5.6]dodecane has a molecular weight of 423.62 g/mol, XLogP of 6.20, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-methylphenyl)sulfonyl-8-[(E)-2-phenylethenyl]-9-azaspiro[5.6]dodecane is sourced from PubChem (CID 165177345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).