1-[1-(2-propan-2-yloxyethylsulfonyl)azepan-2-yl]propan-2-one

C14H27NO4S — CID 79593615

IUPAC1-[1-(2-propan-2-yloxyethylsulfonyl)azepan-2-yl]propan-2-one
SMILESCC(=O)CC1CCCCCN1S(=O)(=O)CCOC(C)C
InChIInChI=1S/C14H27NO4S/c1-12(2)19-9-10-20(17,18)15-8-6-4-5-7-14(15)11-13(3)16/h12,14H,4-11H2,1-3H3
InChIKeyRHGMIEXLIUXXBG-UHFFFAOYSA-N
MW305.44 g/mol
LogP1.96
Rot. Bonds7

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

1-[1-(2-propan-2-yloxyethylsulfonyl)azepan-2-yl]propan-2-one (PubChem CID 79593615) has the molecular formula C14H27NO4S and a molecular weight of 305.44 g/mol. Its IUPAC name is 1-[1-(2-propan-2-yloxyethylsulfonyl)azepan-2-yl]propan-2-one.

Molecular Properties

Compound Name1-[1-(2-propan-2-yloxyethylsulfonyl)azepan-2-yl]propan-2-one
PubChem CID79593615
Molecular FormulaC14H27NO4S
Molecular Weight305.44 g/mol
Exact Mass305.17
IUPAC Name1-[1-(2-propan-2-yloxyethylsulfonyl)azepan-2-yl]propan-2-one
SMILESCC(=O)CC1CCCCCN1S(=O)(=O)CCOC(C)C
InChIInChI=1S/C14H27NO4S/c1-12(2)19-9-10-20(17,18)15-8-6-4-5-7-14(15)11-13(3)16/h12,14H,4-11H2,1-3H3
InChIKeyRHGMIEXLIUXXBG-UHFFFAOYSA-N
XLogP1.96
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.44
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[1-(2-propan-2-yloxyethylsulfonyl)azepan-2-yl]propan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[1-(2-propan-2-yloxyethylsulfonyl)piperidin-2-yl]propan-2-ol
CID 79594908
[1-(2-propan-2-yloxyethylsulfonyl)pyrrolidin-2-yl]methanol
CID 79594903
1-[1-(3-methoxypropylsulfonyl)azepan-2-yl]propan-2-one
CID 79553608
2-(2-chloroethyl)-1-(2-propan-2-yloxyethylsulfonyl)piperidine
CID 79601215
1-(2-propan-2-yloxyethylsulfonyl)azepane-2-carboxylic acid
CID 79594113
N-[[1-(2-propan-2-yloxyethylsulfonyl)piperidin-2-yl]methyl]propan-2-amine
CID 79599985
propan-2-yl N-[2-(2-oxopropyl)azepan-1-yl]sulfonylcarbamate
CID 114463754
2-[1-(2-propan-2-yloxyethylsulfonyl)piperidin-2-yl]cyclopentan-1-ol
CID 79592858
1-(1-benzylsulfonylazepan-2-yl)propan-2-one
CID 79541444
1-(2-propan-2-yloxyethylsulfonyl)azepane
CID 79229911
1-(1-piperidin-1-ylsulfonylpyrrolidin-2-yl)propan-2-one
CID 79546293
1-(1-tert-butylsulfonylpiperidin-2-yl)propan-2-one
CID 79549113

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-propan-2-yloxyethylsulfonyl)azepan-2-yl]propan-2-one?
The IUPAC name of 1-[1-(2-propan-2-yloxyethylsulfonyl)azepan-2-yl]propan-2-one (CID 79593615) is 1-[1-(2-propan-2-yloxyethylsulfonyl)azepan-2-yl]propan-2-one.
What is the SMILES notation for 1-[1-(2-propan-2-yloxyethylsulfonyl)azepan-2-yl]propan-2-one?
The canonical SMILES for 1-[1-(2-propan-2-yloxyethylsulfonyl)azepan-2-yl]propan-2-one is CC(=O)CC1CCCCCN1S(=O)(=O)CCOC(C)C.
What is the InChIKey of 1-[1-(2-propan-2-yloxyethylsulfonyl)azepan-2-yl]propan-2-one?
The InChIKey is RHGMIEXLIUXXBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO4S/c1-12(2)19-9-10-20(17,18)15-8-6-4-5-7-14(15)11-13(3)16/h12,14H,4-11H2,1-3H3.
What are the key properties of 1-[1-(2-propan-2-yloxyethylsulfonyl)azepan-2-yl]propan-2-one?
1-[1-(2-propan-2-yloxyethylsulfonyl)azepan-2-yl]propan-2-one has a molecular weight of 305.44 g/mol, XLogP of 1.96, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-propan-2-yloxyethylsulfonyl)azepan-2-yl]propan-2-one is sourced from PubChem (CID 79593615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).