1-[1-(5-ethylthiophen-2-yl)sulfonylazepan-2-yl]propan-2-one

C15H23NO3S2 — CID 79541588

IUPAC1-[1-(5-ethylthiophen-2-yl)sulfonylazepan-2-yl]propan-2-one
SMILESCCc1ccc(S(=O)(=O)N2CCCCCC2CC(C)=O)s1
InChIInChI=1S/C15H23NO3S2/c1-3-14-8-9-15(20-14)21(18,19)16-10-6-4-5-7-13(16)11-12(2)17/h8-9,13H,3-7,10-11H2,1-2H3
InChIKeyWFOKQBSFQLVLKJ-UHFFFAOYSA-N
MW329.49 g/mol
LogP3.22
Rot. Bonds5

About 1-[1-(5-ethylthiophen-2-yl)sulfonylazepan-2-yl]propan-2-one

1-[1-(5-ethylthiophen-2-yl)sulfonylazepan-2-yl]propan-2-one (PubChem CID 79541588) has the molecular formula C15H23NO3S2 and a molecular weight of 329.49 g/mol. Its IUPAC name is 1-[1-(5-ethylthiophen-2-yl)sulfonylazepan-2-yl]propan-2-one.

Molecular Properties

Compound Name1-[1-(5-ethylthiophen-2-yl)sulfonylazepan-2-yl]propan-2-one
PubChem CID79541588
Molecular FormulaC15H23NO3S2
Molecular Weight329.49 g/mol
Exact Mass329.11
IUPAC Name1-[1-(5-ethylthiophen-2-yl)sulfonylazepan-2-yl]propan-2-one
SMILESCCc1ccc(S(=O)(=O)N2CCCCCC2CC(C)=O)s1
InChIInChI=1S/C15H23NO3S2/c1-3-14-8-9-15(20-14)21(18,19)16-10-6-4-5-7-13(16)11-12(2)17/h8-9,13H,3-7,10-11H2,1-2H3
InChIKeyWFOKQBSFQLVLKJ-UHFFFAOYSA-N
XLogP3.22
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.49
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[1-(5-ethylthiophen-2-yl)sulfonylpiperidin-2-yl]methyl]ethanamine
CID 63879290
2-ethyl-1-(5-ethylthiophen-2-yl)sulfonylpyrrolidine
CID 110429024
ethyl 1-(5-ethylthiophen-2-yl)sulfonylpiperidine-2-carboxylate
CID 115282486
1-[1-(5-ethylthiophen-2-yl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine;hydrochloride
CID 119991256
1-(5-ethylthiophen-2-yl)sulfonyl-N'-hydroxypyrrolidine-2-carboximidamide
CID 77036482
1-[1-(5-ethylthiophene-2-carbonyl)pyrrolidin-2-yl]propan-2-one
CID 79540609
(2S)-1-(5-ethylthiophen-2-yl)sulfonyl-2-(1H-imidazol-2-yl)piperidine
CID 96539033
N-[1-(5-ethylthiophen-2-yl)sulfonylpiperidin-4-yl]cyclohexanecarboxamide
CID 86861131
1-(5-chlorothiophen-2-yl)sulfonyl-2-ethylpiperidine
CID 19682804
1-[1-(5-bromo-4-chlorothiophen-2-yl)sulfonylpyrrolidin-2-yl]propan-2-one
CID 80577652
3-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-2-yl]propanoic acid
CID 62216799
1-[(3S)-4-(5-ethylthiophen-2-yl)sulfonyl-1,4-thiazepan-3-yl]-N,N-dimethylmethanamine
CID 97105245

Frequently Asked Questions

What is the IUPAC name of 1-[1-(5-ethylthiophen-2-yl)sulfonylazepan-2-yl]propan-2-one?
The IUPAC name of 1-[1-(5-ethylthiophen-2-yl)sulfonylazepan-2-yl]propan-2-one (CID 79541588) is 1-[1-(5-ethylthiophen-2-yl)sulfonylazepan-2-yl]propan-2-one.
What is the SMILES notation for 1-[1-(5-ethylthiophen-2-yl)sulfonylazepan-2-yl]propan-2-one?
The canonical SMILES for 1-[1-(5-ethylthiophen-2-yl)sulfonylazepan-2-yl]propan-2-one is CCc1ccc(S(=O)(=O)N2CCCCCC2CC(C)=O)s1.
What is the InChIKey of 1-[1-(5-ethylthiophen-2-yl)sulfonylazepan-2-yl]propan-2-one?
The InChIKey is WFOKQBSFQLVLKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3S2/c1-3-14-8-9-15(20-14)21(18,19)16-10-6-4-5-7-13(16)11-12(2)17/h8-9,13H,3-7,10-11H2,1-2H3.
What are the key properties of 1-[1-(5-ethylthiophen-2-yl)sulfonylazepan-2-yl]propan-2-one?
1-[1-(5-ethylthiophen-2-yl)sulfonylazepan-2-yl]propan-2-one has a molecular weight of 329.49 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(5-ethylthiophen-2-yl)sulfonylazepan-2-yl]propan-2-one is sourced from PubChem (CID 79541588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).