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

C24H31NO2S2 — CID 175379204

IUPAC4,4-dimethyl-1-(4-methylphenyl)sulfonyl-2-[2-(4-methylsulfanylphenyl)ethenyl]azepane
SMILESCSc1ccc(C=CC2CC(C)(C)CCCN2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C24H31NO2S2/c1-19-6-14-23(15-7-19)29(26,27)25-17-5-16-24(2,3)18-21(25)11-8-20-9-12-22(28-4)13-10-20/h6-15,21H,5,16-18H2,1-4H3
InChIKeyAIHGETKGVDLPLI-UHFFFAOYSA-N
MW429.65 g/mol
LogP6.00
Rot. Bonds5

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

4,4-dimethyl-1-(4-methylphenyl)sulfonyl-2-[2-(4-methylsulfanylphenyl)ethenyl]azepane (PubChem CID 175379204) has the molecular formula C24H31NO2S2 and a molecular weight of 429.65 g/mol. Its IUPAC name is 4,4-dimethyl-1-(4-methylphenyl)sulfonyl-2-[2-(4-methylsulfanylphenyl)ethenyl]azepane.

Molecular Properties

Compound Name4,4-dimethyl-1-(4-methylphenyl)sulfonyl-2-[2-(4-methylsulfanylphenyl)ethenyl]azepane
PubChem CID175379204
Molecular FormulaC24H31NO2S2
Molecular Weight429.65 g/mol
Exact Mass429.18
IUPAC Name4,4-dimethyl-1-(4-methylphenyl)sulfonyl-2-[2-(4-methylsulfanylphenyl)ethenyl]azepane
SMILESCSc1ccc(C=CC2CC(C)(C)CCCN2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C24H31NO2S2/c1-19-6-14-23(15-7-19)29(26,27)25-17-5-16-24(2,3)18-21(25)11-8-20-9-12-22(28-4)13-10-20/h6-15,21H,5,16-18H2,1-4H3
InChIKeyAIHGETKGVDLPLI-UHFFFAOYSA-N
XLogP6.00
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.65
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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
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
1-(4-methylphenyl)sulfonylpiperidine-2-carbaldehyde
CID 11140100
2-(bromomethyl)-3-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-ol
CID 14222501
(2S,6R)-3-(4-methylphenyl)sulfonyl-6-phenyl-2-[(E)-2-phenylethenyl]-1,3-oxazinane
CID 16731482
(4aS,8aS)-5,8-bis-(4-methylphenyl)sulfonyl-2,3,4a,6,7,8a-hexahydro-[1,4]dioxino[2,3-b]pyrazine
CID 6979389
4,4-dimethyl-2-[(4-methylphenyl)sulfanylmethyl]-1-(4-methylphenyl)sulfonylpyrrolidine
CID 102531055
2-methyl-3-(4-methylphenyl)sulfonyl-1,3-oxazinane
CID 110739862

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-1-(4-methylphenyl)sulfonyl-2-[2-(4-methylsulfanylphenyl)ethenyl]azepane?
The IUPAC name of 4,4-dimethyl-1-(4-methylphenyl)sulfonyl-2-[2-(4-methylsulfanylphenyl)ethenyl]azepane (CID 175379204) is 4,4-dimethyl-1-(4-methylphenyl)sulfonyl-2-[2-(4-methylsulfanylphenyl)ethenyl]azepane.
What is the SMILES notation for 4,4-dimethyl-1-(4-methylphenyl)sulfonyl-2-[2-(4-methylsulfanylphenyl)ethenyl]azepane?
The canonical SMILES for 4,4-dimethyl-1-(4-methylphenyl)sulfonyl-2-[2-(4-methylsulfanylphenyl)ethenyl]azepane is CSc1ccc(C=CC2CC(C)(C)CCCN2S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 4,4-dimethyl-1-(4-methylphenyl)sulfonyl-2-[2-(4-methylsulfanylphenyl)ethenyl]azepane?
The InChIKey is AIHGETKGVDLPLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO2S2/c1-19-6-14-23(15-7-19)29(26,27)25-17-5-16-24(2,3)18-21(25)11-8-20-9-12-22(28-4)13-10-20/h6-15,21H,5,16-18H2,1-4H3.
What are the key properties of 4,4-dimethyl-1-(4-methylphenyl)sulfonyl-2-[2-(4-methylsulfanylphenyl)ethenyl]azepane?
4,4-dimethyl-1-(4-methylphenyl)sulfonyl-2-[2-(4-methylsulfanylphenyl)ethenyl]azepane has a molecular weight of 429.65 g/mol, XLogP of 6.00, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-1-(4-methylphenyl)sulfonyl-2-[2-(4-methylsulfanylphenyl)ethenyl]azepane is sourced from PubChem (CID 175379204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).