4,4-dimethyl-1-(4-methylphenyl)sulfonyl-2-[(E)-2-(4-phenylphenyl)ethenyl]azepane

C29H33NO2S — CID 165177342

IUPAC4,4-dimethyl-1-(4-methylphenyl)sulfonyl-2-[(E)-2-(4-phenylphenyl)ethenyl]azepane
SMILESCc1ccc(S(=O)(=O)N2CCCC(C)(C)CC2/C=C/c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C29H33NO2S/c1-23-10-18-28(19-11-23)33(31,32)30-21-7-20-29(2,3)22-27(30)17-14-24-12-15-26(16-13-24)25-8-5-4-6-9-25/h4-6,8-19,27H,7,20-22H2,1-3H3/b17-14+
InChIKeyZFNHTHZSPAUIQR-SAPNQHFASA-N
MW459.66 g/mol
LogP6.94
Rot. Bonds5

About 4,4-dimethyl-1-(4-methylphenyl)sulfonyl-2-[(E)-2-(4-phenylphenyl)ethenyl]azepane

4,4-dimethyl-1-(4-methylphenyl)sulfonyl-2-[(E)-2-(4-phenylphenyl)ethenyl]azepane (PubChem CID 165177342) has the molecular formula C29H33NO2S and a molecular weight of 459.66 g/mol. Its IUPAC name is 4,4-dimethyl-1-(4-methylphenyl)sulfonyl-2-[(E)-2-(4-phenylphenyl)ethenyl]azepane.

Molecular Properties

Compound Name4,4-dimethyl-1-(4-methylphenyl)sulfonyl-2-[(E)-2-(4-phenylphenyl)ethenyl]azepane
PubChem CID165177342
Molecular FormulaC29H33NO2S
Molecular Weight459.66 g/mol
Exact Mass459.22
IUPAC Name4,4-dimethyl-1-(4-methylphenyl)sulfonyl-2-[(E)-2-(4-phenylphenyl)ethenyl]azepane
SMILESCc1ccc(S(=O)(=O)N2CCCC(C)(C)CC2/C=C/c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C29H33NO2S/c1-23-10-18-28(19-11-23)33(31,32)30-21-7-20-29(2,3)22-27(30)17-14-24-12-15-26(16-13-24)25-8-5-4-6-9-25/h4-6,8-19,27H,7,20-22H2,1-3H3/b17-14+
InChIKeyZFNHTHZSPAUIQR-SAPNQHFASA-N
XLogP6.94
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.66
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4,4-dimethyl-1-(4-methylphenyl)sulfonyl-2-[2-(4-methylsulfanylphenyl)ethenyl]azepane
CID 175379204
4,4-dimethyl-2-[(E)-2-phenylethenyl]-1-(4-propan-2-ylphenyl)sulfonylazepane
CID 165177333
9-(4-methylphenyl)sulfonyl-8-[(E)-2-phenylethenyl]-9-azaspiro[5.6]dodecane
CID 165177345
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
4-(4-methylphenyl)sulfonyl-3-[(E)-2-phenylethenyl]morpholine
CID 162411653
(2S,6R)-3-(4-methylphenyl)sulfonyl-6-phenyl-2-[(E)-2-phenylethenyl]-1,3-oxazinane
CID 16731482
(2R)-2-methyl-1-[4-[(E)-2-phenylethenyl]phenyl]sulfonylpyrrolidine
CID 59100261
1-(4-methylphenyl)sulfonylpiperidine-2-carbaldehyde
CID 11140100
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

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-1-(4-methylphenyl)sulfonyl-2-[(E)-2-(4-phenylphenyl)ethenyl]azepane?
The IUPAC name of 4,4-dimethyl-1-(4-methylphenyl)sulfonyl-2-[(E)-2-(4-phenylphenyl)ethenyl]azepane (CID 165177342) is 4,4-dimethyl-1-(4-methylphenyl)sulfonyl-2-[(E)-2-(4-phenylphenyl)ethenyl]azepane.
What is the SMILES notation for 4,4-dimethyl-1-(4-methylphenyl)sulfonyl-2-[(E)-2-(4-phenylphenyl)ethenyl]azepane?
The canonical SMILES for 4,4-dimethyl-1-(4-methylphenyl)sulfonyl-2-[(E)-2-(4-phenylphenyl)ethenyl]azepane is Cc1ccc(S(=O)(=O)N2CCCC(C)(C)CC2/C=C/c2ccc(-c3ccccc3)cc2)cc1.
What is the InChIKey of 4,4-dimethyl-1-(4-methylphenyl)sulfonyl-2-[(E)-2-(4-phenylphenyl)ethenyl]azepane?
The InChIKey is ZFNHTHZSPAUIQR-SAPNQHFASA-N. The full InChI is InChI=1S/C29H33NO2S/c1-23-10-18-28(19-11-23)33(31,32)30-21-7-20-29(2,3)22-27(30)17-14-24-12-15-26(16-13-24)25-8-5-4-6-9-25/h4-6,8-19,27H,7,20-22H2,1-3H3/b17-14+.
What are the key properties of 4,4-dimethyl-1-(4-methylphenyl)sulfonyl-2-[(E)-2-(4-phenylphenyl)ethenyl]azepane?
4,4-dimethyl-1-(4-methylphenyl)sulfonyl-2-[(E)-2-(4-phenylphenyl)ethenyl]azepane has a molecular weight of 459.66 g/mol, XLogP of 6.94, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-1-(4-methylphenyl)sulfonyl-2-[(E)-2-(4-phenylphenyl)ethenyl]azepane is sourced from PubChem (CID 165177342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).