1-(azepan-1-yl)-2-(3-hydroxypropylsulfonyl)ethanone

C11H21NO4S — CID 82181869

IUPAC1-(azepan-1-yl)-2-(3-hydroxypropylsulfonyl)ethanone
SMILESO=C(CS(=O)(=O)CCCO)N1CCCCCC1
InChIInChI=1S/C11H21NO4S/c13-8-5-9-17(15,16)10-11(14)12-6-3-1-2-4-7-12/h13H,1-10H2
InChIKeyQCGHSGPIQYXSND-UHFFFAOYSA-N
MW263.36 g/mol
LogP0.19
Rot. Bonds5

About 1-(azepan-1-yl)-2-(3-hydroxypropylsulfonyl)ethanone

1-(azepan-1-yl)-2-(3-hydroxypropylsulfonyl)ethanone (PubChem CID 82181869) has the molecular formula C11H21NO4S and a molecular weight of 263.36 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-(3-hydroxypropylsulfonyl)ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-(3-hydroxypropylsulfonyl)ethanone
PubChem CID82181869
Molecular FormulaC11H21NO4S
Molecular Weight263.36 g/mol
Exact Mass263.12
IUPAC Name1-(azepan-1-yl)-2-(3-hydroxypropylsulfonyl)ethanone
SMILESO=C(CS(=O)(=O)CCCO)N1CCCCCC1
InChIInChI=1S/C11H21NO4S/c13-8-5-9-17(15,16)10-11(14)12-6-3-1-2-4-7-12/h13H,1-10H2
InChIKeyQCGHSGPIQYXSND-UHFFFAOYSA-N
XLogP0.19
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-hydroxypropylsulfonyl)-1-piperidin-1-ylethanone
CID 82181863
2-(5-aminohexylsulfonyl)-1-pyrrolidin-1-ylethanone
CID 114236177
2-(3-aminopropylsulfonyl)-1-morpholin-4-ylethanone
CID 79015170
1-(azepan-1-yl)-3-hydroxypropan-1-one
CID 82111325
4-(2-oxo-2-piperazin-1-ylethyl)sulfonylbutanoic acid
CID 82182894
1-(azepan-1-yl)-2-(3-hydroxypropylsulfanyl)ethanone
CID 66114073
4-[(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylmethyl]benzoic acid
CID 94804338
2-(3-hydroxypropylsulfinyl)-1-piperidin-1-ylethanone
CID 123101006
1,3-bis(azepan-1-yl)propane-1,3-dione
CID 108952660
1,4-bis(azepan-1-yl)butane-1,4-dione
CID 5206430
5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfonylpentanoic acid
CID 117098067
1-(1,4-diazepan-1-yl)-2-(3-phenylpropylsulfonyl)ethanone;hydrochloride
CID 119416707

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-(3-hydroxypropylsulfonyl)ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-(3-hydroxypropylsulfonyl)ethanone (CID 82181869) is 1-(azepan-1-yl)-2-(3-hydroxypropylsulfonyl)ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-(3-hydroxypropylsulfonyl)ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-(3-hydroxypropylsulfonyl)ethanone is O=C(CS(=O)(=O)CCCO)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-(3-hydroxypropylsulfonyl)ethanone?
The InChIKey is QCGHSGPIQYXSND-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO4S/c13-8-5-9-17(15,16)10-11(14)12-6-3-1-2-4-7-12/h13H,1-10H2.
What are the key properties of 1-(azepan-1-yl)-2-(3-hydroxypropylsulfonyl)ethanone?
1-(azepan-1-yl)-2-(3-hydroxypropylsulfonyl)ethanone has a molecular weight of 263.36 g/mol, XLogP of 0.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-(3-hydroxypropylsulfonyl)ethanone is sourced from PubChem (CID 82181869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).