4,4-dimethyl-2-[(E)-2-phenylethenyl]-1-(4-propan-2-ylphenyl)sulfonylazepane

C25H33NO2S — CID 165177333

IUPAC4,4-dimethyl-2-[(E)-2-phenylethenyl]-1-(4-propan-2-ylphenyl)sulfonylazepane
SMILESCC(C)c1ccc(S(=O)(=O)N2CCCC(C)(C)CC2/C=C/c2ccccc2)cc1
InChIInChI=1S/C25H33NO2S/c1-20(2)22-12-15-24(16-13-22)29(27,28)26-18-8-17-25(3,4)19-23(26)14-11-21-9-6-5-7-10-21/h5-7,9-16,20,23H,8,17-19H2,1-4H3/b14-11+
InChIKeyMGWZQRUPIRUVMW-SDNWHVSQSA-N
MW411.61 g/mol
LogP6.09
Rot. Bonds5

About 4,4-dimethyl-2-[(E)-2-phenylethenyl]-1-(4-propan-2-ylphenyl)sulfonylazepane

4,4-dimethyl-2-[(E)-2-phenylethenyl]-1-(4-propan-2-ylphenyl)sulfonylazepane (PubChem CID 165177333) has the molecular formula C25H33NO2S and a molecular weight of 411.61 g/mol. Its IUPAC name is 4,4-dimethyl-2-[(E)-2-phenylethenyl]-1-(4-propan-2-ylphenyl)sulfonylazepane.

Molecular Properties

Compound Name4,4-dimethyl-2-[(E)-2-phenylethenyl]-1-(4-propan-2-ylphenyl)sulfonylazepane
PubChem CID165177333
Molecular FormulaC25H33NO2S
Molecular Weight411.61 g/mol
Exact Mass411.22
IUPAC Name4,4-dimethyl-2-[(E)-2-phenylethenyl]-1-(4-propan-2-ylphenyl)sulfonylazepane
SMILESCC(C)c1ccc(S(=O)(=O)N2CCCC(C)(C)CC2/C=C/c2ccccc2)cc1
InChIInChI=1S/C25H33NO2S/c1-20(2)22-12-15-24(16-13-22)29(27,28)26-18-8-17-25(3,4)19-23(26)14-11-21-9-6-5-7-10-21/h5-7,9-16,20,23H,8,17-19H2,1-4H3/b14-11+
InChIKeyMGWZQRUPIRUVMW-SDNWHVSQSA-N
XLogP6.09
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.61
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4,4-dimethyl-1-naphthalen-2-ylsulfonyl-2-(2-phenylethenyl)azepane
CID 175298358
4,4-dimethyl-1-(4-methylphenyl)sulfonyl-2-[(E)-2-(4-phenylphenyl)ethenyl]azepane
CID 165177342
9-(4-methylphenyl)sulfonyl-8-[(E)-2-phenylethenyl]-9-azaspiro[5.6]dodecane
CID 165177345
4,4-dimethyl-1-(4-methylphenyl)sulfonyl-2-[2-(4-methylsulfanylphenyl)ethenyl]azepane
CID 175379204
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
(2R)-2-methyl-1-[4-[(E)-2-phenylethenyl]phenyl]sulfonylpyrrolidine
CID 59100261
2-propan-2-yl-1-(4-propan-2-ylphenyl)sulfonylpyrrolidine
CID 138998214
(2S,6R)-3-(4-methylphenyl)sulfonyl-6-phenyl-2-[(E)-2-phenylethenyl]-1,3-oxazinane
CID 16731482
[1-(4-propan-2-ylphenyl)sulfonylpyrrolidin-2-yl]methanamine;hydrochloride
CID 119988891
1-(2-phenylethenyl)-4-propan-2-ylbenzene
CID 53397765
4,4-difluoro-1-(4-propan-2-ylphenyl)sulfonylpiperidine
CID 178050421

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-2-[(E)-2-phenylethenyl]-1-(4-propan-2-ylphenyl)sulfonylazepane?
The IUPAC name of 4,4-dimethyl-2-[(E)-2-phenylethenyl]-1-(4-propan-2-ylphenyl)sulfonylazepane (CID 165177333) is 4,4-dimethyl-2-[(E)-2-phenylethenyl]-1-(4-propan-2-ylphenyl)sulfonylazepane.
What is the SMILES notation for 4,4-dimethyl-2-[(E)-2-phenylethenyl]-1-(4-propan-2-ylphenyl)sulfonylazepane?
The canonical SMILES for 4,4-dimethyl-2-[(E)-2-phenylethenyl]-1-(4-propan-2-ylphenyl)sulfonylazepane is CC(C)c1ccc(S(=O)(=O)N2CCCC(C)(C)CC2/C=C/c2ccccc2)cc1.
What is the InChIKey of 4,4-dimethyl-2-[(E)-2-phenylethenyl]-1-(4-propan-2-ylphenyl)sulfonylazepane?
The InChIKey is MGWZQRUPIRUVMW-SDNWHVSQSA-N. The full InChI is InChI=1S/C25H33NO2S/c1-20(2)22-12-15-24(16-13-22)29(27,28)26-18-8-17-25(3,4)19-23(26)14-11-21-9-6-5-7-10-21/h5-7,9-16,20,23H,8,17-19H2,1-4H3/b14-11+.
What are the key properties of 4,4-dimethyl-2-[(E)-2-phenylethenyl]-1-(4-propan-2-ylphenyl)sulfonylazepane?
4,4-dimethyl-2-[(E)-2-phenylethenyl]-1-(4-propan-2-ylphenyl)sulfonylazepane has a molecular weight of 411.61 g/mol, XLogP of 6.09, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-2-[(E)-2-phenylethenyl]-1-(4-propan-2-ylphenyl)sulfonylazepane is sourced from PubChem (CID 165177333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).