4-methyl-2-[(E)-2-phenylethenyl]-1-thiophen-2-ylsulfonylazepane

C19H23NO2S2 — CID 165177344

IUPAC4-methyl-2-[(E)-2-phenylethenyl]-1-thiophen-2-ylsulfonylazepane
SMILESCC1CCCN(S(=O)(=O)c2cccs2)C(/C=C/c2ccccc2)C1
InChIInChI=1S/C19H23NO2S2/c1-16-7-5-13-20(24(21,22)19-10-6-14-23-19)18(15-16)12-11-17-8-3-2-4-9-17/h2-4,6,8-12,14,16,18H,5,7,13,15H2,1H3/b12-11+
InChIKeyBKLBOTXQPODFMY-VAWYXSNFSA-N
MW361.53 g/mol
LogP4.64
Rot. Bonds4

About 4-methyl-2-[(E)-2-phenylethenyl]-1-thiophen-2-ylsulfonylazepane

4-methyl-2-[(E)-2-phenylethenyl]-1-thiophen-2-ylsulfonylazepane (PubChem CID 165177344) has the molecular formula C19H23NO2S2 and a molecular weight of 361.53 g/mol. Its IUPAC name is 4-methyl-2-[(E)-2-phenylethenyl]-1-thiophen-2-ylsulfonylazepane.

Molecular Properties

Compound Name4-methyl-2-[(E)-2-phenylethenyl]-1-thiophen-2-ylsulfonylazepane
PubChem CID165177344
Molecular FormulaC19H23NO2S2
Molecular Weight361.53 g/mol
Exact Mass361.12
IUPAC Name4-methyl-2-[(E)-2-phenylethenyl]-1-thiophen-2-ylsulfonylazepane
SMILESCC1CCCN(S(=O)(=O)c2cccs2)C(/C=C/c2ccccc2)C1
InChIInChI=1S/C19H23NO2S2/c1-16-7-5-13-20(24(21,22)19-10-6-14-23-19)18(15-16)12-11-17-8-3-2-4-9-17/h2-4,6,8-12,14,16,18H,5,7,13,15H2,1H3/b12-11+
InChIKeyBKLBOTXQPODFMY-VAWYXSNFSA-N
XLogP4.64
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.53
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-propan-2-yl-1-thiophen-2-ylsulfonylpyrrolidine
CID 110728294
(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methanol
CID 61408705
1-phenyl-2-(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)ethanol
CID 71911232
(2S)-1-thiophen-2-ylsulfonylpiperidine-2-carbonyl chloride
CID 42281719
2-methyl-1-thiophen-2-ylsulfonylpiperidin-4-amine
CID 115312618
2-(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)cyclopentan-1-ol
CID 79543711
2-methyl-1,4-bis(thiophen-2-ylsulfonyl)piperazine
CID 42930811
N-benzyl-N-methyl-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 110341656
1-[(E)-3-phenylprop-2-enyl]-4-thiophen-2-ylsulfonylpiperazine;hydrochloride
CID 6603683
(2R)-2-methyl-1-[4-[(E)-2-phenylethenyl]phenyl]sulfonylpyrrolidine
CID 59100261
N'-hydroxy-1-thiophen-2-ylsulfonylpiperidine-2-carboximidamide
CID 77041831
2,6-dimethyl-4-[(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methyl]morpholine
CID 47813945

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(E)-2-phenylethenyl]-1-thiophen-2-ylsulfonylazepane?
The IUPAC name of 4-methyl-2-[(E)-2-phenylethenyl]-1-thiophen-2-ylsulfonylazepane (CID 165177344) is 4-methyl-2-[(E)-2-phenylethenyl]-1-thiophen-2-ylsulfonylazepane.
What is the SMILES notation for 4-methyl-2-[(E)-2-phenylethenyl]-1-thiophen-2-ylsulfonylazepane?
The canonical SMILES for 4-methyl-2-[(E)-2-phenylethenyl]-1-thiophen-2-ylsulfonylazepane is CC1CCCN(S(=O)(=O)c2cccs2)C(/C=C/c2ccccc2)C1.
What is the InChIKey of 4-methyl-2-[(E)-2-phenylethenyl]-1-thiophen-2-ylsulfonylazepane?
The InChIKey is BKLBOTXQPODFMY-VAWYXSNFSA-N. The full InChI is InChI=1S/C19H23NO2S2/c1-16-7-5-13-20(24(21,22)19-10-6-14-23-19)18(15-16)12-11-17-8-3-2-4-9-17/h2-4,6,8-12,14,16,18H,5,7,13,15H2,1H3/b12-11+.
What are the key properties of 4-methyl-2-[(E)-2-phenylethenyl]-1-thiophen-2-ylsulfonylazepane?
4-methyl-2-[(E)-2-phenylethenyl]-1-thiophen-2-ylsulfonylazepane has a molecular weight of 361.53 g/mol, XLogP of 4.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(E)-2-phenylethenyl]-1-thiophen-2-ylsulfonylazepane is sourced from PubChem (CID 165177344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).