1-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-3-yl]azepane

C19H28N2O2S — CID 86900562

IUPAC1-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-3-yl]azepane
SMILESO=S(=O)(/C=C/c1ccccc1)N1CCCC(N2CCCCCC2)C1
InChIInChI=1S/C19H28N2O2S/c22-24(23,16-12-18-9-4-3-5-10-18)21-15-8-11-19(17-21)20-13-6-1-2-7-14-20/h3-5,9-10,12,16,19H,1-2,6-8,11,13-15,17H2/b16-12+
InChIKeyMFBIJVRRTKNVAO-FOWTUZBSSA-N
MW348.51 g/mol
LogP3.33
Rot. Bonds4

About 1-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-3-yl]azepane

1-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-3-yl]azepane (PubChem CID 86900562) has the molecular formula C19H28N2O2S and a molecular weight of 348.51 g/mol. Its IUPAC name is 1-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-3-yl]azepane.

Molecular Properties

Compound Name1-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-3-yl]azepane
PubChem CID86900562
Molecular FormulaC19H28N2O2S
Molecular Weight348.51 g/mol
Exact Mass348.19
IUPAC Name1-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-3-yl]azepane
SMILESO=S(=O)(/C=C/c1ccccc1)N1CCCC(N2CCCCCC2)C1
InChIInChI=1S/C19H28N2O2S/c22-24(23,16-12-18-9-4-3-5-10-18)21-15-8-11-19(17-21)20-13-6-1-2-7-14-20/h3-5,9-10,12,16,19H,1-2,6-8,11,13-15,17H2/b16-12+
InChIKeyMFBIJVRRTKNVAO-FOWTUZBSSA-N
XLogP3.33
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.51
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(E)-2-phenylethenyl]sulfonylpyrrolidine
CID 18624669
2-[1-[(E)-2-phenylethenyl]sulfonylpyrrolidin-3-yl]triazole
CID 121178824
1-[1-(2-methylsulfonylphenyl)sulfonylpiperidin-3-yl]azepane
CID 86900577
2-[1-(2-phenylethenylsulfonyl)piperidin-3-yl]-5-(trifluoromethyl)-1,3,4-oxadiazole
CID 71960599
2-(benzenesulfonyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 6465871
2-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-3-yl]-1,3-benzoxazole
CID 46403394
[4-[(E)-2-phenylethenyl]sulfonylmorpholin-2-yl]methanamine
CID 114398466
3-cyclopentyl-7-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-1,2,4,5-tetrahydro-3-benzazepine
CID 69452466
1-(2-fluorophenyl)sulfonyl-3-pyrrolidin-1-ylpiperidine
CID 61046286
4-ethyl-2-methyl-5-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-3-yl]-1,2,4-triazol-3-one
CID 56714279
N-(5-bromo-2-pyridinyl)-1-[(E)-2-phenylethenyl]sulfonylpiperidine-3-carboxamide
CID 60542624
(3S)-N-methyl-1-[(E)-2-phenylethenyl]sulfonyl-N-(2-pyridin-2-ylethyl)piperidin-3-amine
CID 42396448

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-3-yl]azepane?
The IUPAC name of 1-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-3-yl]azepane (CID 86900562) is 1-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-3-yl]azepane.
What is the SMILES notation for 1-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-3-yl]azepane?
The canonical SMILES for 1-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-3-yl]azepane is O=S(=O)(/C=C/c1ccccc1)N1CCCC(N2CCCCCC2)C1.
What is the InChIKey of 1-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-3-yl]azepane?
The InChIKey is MFBIJVRRTKNVAO-FOWTUZBSSA-N. The full InChI is InChI=1S/C19H28N2O2S/c22-24(23,16-12-18-9-4-3-5-10-18)21-15-8-11-19(17-21)20-13-6-1-2-7-14-20/h3-5,9-10,12,16,19H,1-2,6-8,11,13-15,17H2/b16-12+.
What are the key properties of 1-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-3-yl]azepane?
1-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-3-yl]azepane has a molecular weight of 348.51 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-3-yl]azepane is sourced from PubChem (CID 86900562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).