4,4-dimethyl-1-naphthalen-2-ylsulfonyl-2-(2-phenylethenyl)azepane

C26H29NO2S — CID 175298358

IUPAC4,4-dimethyl-1-naphthalen-2-ylsulfonyl-2-(2-phenylethenyl)azepane
SMILESCC1(C)CCCN(S(=O)(=O)c2ccc3ccccc3c2)C(C=Cc2ccccc2)C1
InChIInChI=1S/C26H29NO2S/c1-26(2)17-8-18-27(24(20-26)15-13-21-9-4-3-5-10-21)30(28,29)25-16-14-22-11-6-7-12-23(22)19-25/h3-7,9-16,19,24H,8,17-18,20H2,1-2H3
InChIKeyPGHCFKJNSVMYRH-UHFFFAOYSA-N
MW419.59 g/mol
LogP6.12
Rot. Bonds4

About 4,4-dimethyl-1-naphthalen-2-ylsulfonyl-2-(2-phenylethenyl)azepane

4,4-dimethyl-1-naphthalen-2-ylsulfonyl-2-(2-phenylethenyl)azepane (PubChem CID 175298358) has the molecular formula C26H29NO2S and a molecular weight of 419.59 g/mol. Its IUPAC name is 4,4-dimethyl-1-naphthalen-2-ylsulfonyl-2-(2-phenylethenyl)azepane.

Molecular Properties

Compound Name4,4-dimethyl-1-naphthalen-2-ylsulfonyl-2-(2-phenylethenyl)azepane
PubChem CID175298358
Molecular FormulaC26H29NO2S
Molecular Weight419.59 g/mol
Exact Mass419.19
IUPAC Name4,4-dimethyl-1-naphthalen-2-ylsulfonyl-2-(2-phenylethenyl)azepane
SMILESCC1(C)CCCN(S(=O)(=O)c2ccc3ccccc3c2)C(C=Cc2ccccc2)C1
InChIInChI=1S/C26H29NO2S/c1-26(2)17-8-18-27(24(20-26)15-13-21-9-4-3-5-10-21)30(28,29)25-16-14-22-11-6-7-12-23(22)19-25/h3-7,9-16,19,24H,8,17-18,20H2,1-2H3
InChIKeyPGHCFKJNSVMYRH-UHFFFAOYSA-N
XLogP6.12
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.59
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4,4-dimethyl-2-[(E)-2-phenylethenyl]-1-(4-propan-2-ylphenyl)sulfonylazepane
CID 165177333
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
2-methyl-1-naphthalen-2-ylsulfonylpiperidine
CID 3745150
4-(4-methylphenyl)sulfonyl-3-[(E)-2-phenylethenyl]morpholine
CID 162411653
3-naphthalen-2-ylsulfonyl-2-phenyl-1,3-thiazolidine
CID 2848104
1-naphthalen-2-ylsulfonylpyrrolidine
CID 819722
(2R)-2-methyl-1-[4-[(E)-2-phenylethenyl]phenyl]sulfonylpyrrolidine
CID 59100261
(2S)-1-naphthalen-2-ylsulfonyl-N,N-di(propan-2-yl)pyrrolidine-2-carboxamide
CID 8779523
(2R)-1-naphthalen-2-ylsulfonyl-N-propan-2-ylpyrrolidine-2-carboxamide
CID 8779363

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-1-naphthalen-2-ylsulfonyl-2-(2-phenylethenyl)azepane?
The IUPAC name of 4,4-dimethyl-1-naphthalen-2-ylsulfonyl-2-(2-phenylethenyl)azepane (CID 175298358) is 4,4-dimethyl-1-naphthalen-2-ylsulfonyl-2-(2-phenylethenyl)azepane.
What is the SMILES notation for 4,4-dimethyl-1-naphthalen-2-ylsulfonyl-2-(2-phenylethenyl)azepane?
The canonical SMILES for 4,4-dimethyl-1-naphthalen-2-ylsulfonyl-2-(2-phenylethenyl)azepane is CC1(C)CCCN(S(=O)(=O)c2ccc3ccccc3c2)C(C=Cc2ccccc2)C1.
What is the InChIKey of 4,4-dimethyl-1-naphthalen-2-ylsulfonyl-2-(2-phenylethenyl)azepane?
The InChIKey is PGHCFKJNSVMYRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO2S/c1-26(2)17-8-18-27(24(20-26)15-13-21-9-4-3-5-10-21)30(28,29)25-16-14-22-11-6-7-12-23(22)19-25/h3-7,9-16,19,24H,8,17-18,20H2,1-2H3.
What are the key properties of 4,4-dimethyl-1-naphthalen-2-ylsulfonyl-2-(2-phenylethenyl)azepane?
4,4-dimethyl-1-naphthalen-2-ylsulfonyl-2-(2-phenylethenyl)azepane has a molecular weight of 419.59 g/mol, XLogP of 6.12, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-1-naphthalen-2-ylsulfonyl-2-(2-phenylethenyl)azepane is sourced from PubChem (CID 175298358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).