1-[1-(3-methoxypropylsulfonyl)azepan-2-yl]propan-2-one

C13H25NO4S — CID 79553608

IUPAC1-[1-(3-methoxypropylsulfonyl)azepan-2-yl]propan-2-one
SMILESCOCCCS(=O)(=O)N1CCCCCC1CC(C)=O
InChIInChI=1S/C13H25NO4S/c1-12(15)11-13-7-4-3-5-8-14(13)19(16,17)10-6-9-18-2/h13H,3-11H2,1-2H3
InChIKeyGUUHXUPDZPPPNX-UHFFFAOYSA-N
MW291.41 g/mol
LogP1.58
Rot. Bonds7

About 1-[1-(3-methoxypropylsulfonyl)azepan-2-yl]propan-2-one

1-[1-(3-methoxypropylsulfonyl)azepan-2-yl]propan-2-one (PubChem CID 79553608) has the molecular formula C13H25NO4S and a molecular weight of 291.41 g/mol. Its IUPAC name is 1-[1-(3-methoxypropylsulfonyl)azepan-2-yl]propan-2-one.

Molecular Properties

Compound Name1-[1-(3-methoxypropylsulfonyl)azepan-2-yl]propan-2-one
PubChem CID79553608
Molecular FormulaC13H25NO4S
Molecular Weight291.41 g/mol
Exact Mass291.15
IUPAC Name1-[1-(3-methoxypropylsulfonyl)azepan-2-yl]propan-2-one
SMILESCOCCCS(=O)(=O)N1CCCCCC1CC(C)=O
InChIInChI=1S/C13H25NO4S/c1-12(15)11-13-7-4-3-5-8-14(13)19(16,17)10-6-9-18-2/h13H,3-11H2,1-2H3
InChIKeyGUUHXUPDZPPPNX-UHFFFAOYSA-N
XLogP1.58
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.41
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[1-(2-propan-2-yloxyethylsulfonyl)azepan-2-yl]propan-2-one
CID 79593615
methyl 1-(3-methoxypropylsulfonyl)piperidine-2-carboxylate
CID 78954390
1-[1-(3-methoxypropylsulfonyl)pyrrolidin-2-yl]-N-methylmethanamine;hydrochloride
CID 119991078
1-(1-tert-butylsulfonylpiperidin-2-yl)propan-2-one
CID 79549113
methyl 2-[2-(2-oxopropyl)pyrrolidin-1-yl]sulfonylacetate
CID 79546798
2-(chloromethyl)-1-(2-methoxyethylsulfonyl)piperidine
CID 63396955
1-[1-[3-(2-methoxyethoxy)propyl]piperidin-2-yl]propan-2-one
CID 103409848
2-[1-(3-methoxypropylsulfonyl)piperidin-2-yl]cyclopentan-1-ol
CID 79545684
1-(1-benzylsulfonylazepan-2-yl)propan-2-one
CID 79541444
1-(1-piperidin-1-ylsulfonylpyrrolidin-2-yl)propan-2-one
CID 79546293
2-isocyanato-1-(3-methoxypropylsulfonyl)piperidine
CID 63289917
propan-2-yl N-[2-(2-oxopropyl)azepan-1-yl]sulfonylcarbamate
CID 114463754

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-methoxypropylsulfonyl)azepan-2-yl]propan-2-one?
The IUPAC name of 1-[1-(3-methoxypropylsulfonyl)azepan-2-yl]propan-2-one (CID 79553608) is 1-[1-(3-methoxypropylsulfonyl)azepan-2-yl]propan-2-one.
What is the SMILES notation for 1-[1-(3-methoxypropylsulfonyl)azepan-2-yl]propan-2-one?
The canonical SMILES for 1-[1-(3-methoxypropylsulfonyl)azepan-2-yl]propan-2-one is COCCCS(=O)(=O)N1CCCCCC1CC(C)=O.
What is the InChIKey of 1-[1-(3-methoxypropylsulfonyl)azepan-2-yl]propan-2-one?
The InChIKey is GUUHXUPDZPPPNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO4S/c1-12(15)11-13-7-4-3-5-8-14(13)19(16,17)10-6-9-18-2/h13H,3-11H2,1-2H3.
What are the key properties of 1-[1-(3-methoxypropylsulfonyl)azepan-2-yl]propan-2-one?
1-[1-(3-methoxypropylsulfonyl)azepan-2-yl]propan-2-one has a molecular weight of 291.41 g/mol, XLogP of 1.58, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-methoxypropylsulfonyl)azepan-2-yl]propan-2-one is sourced from PubChem (CID 79553608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).