4-[azepan-1-ylsulfonyl(methyl)amino]oxolane-3-carboxylic acid

C12H22N2O5S — CID 66235556

IUPAC4-[azepan-1-ylsulfonyl(methyl)amino]oxolane-3-carboxylic acid
SMILESCN(C1COCC1C(=O)O)S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C12H22N2O5S/c1-13(11-9-19-8-10(11)12(15)16)20(17,18)14-6-4-2-3-5-7-14/h10-11H,2-9H2,1H3,(H,15,16)
InChIKeyAOKBBYYSXHSOAG-UHFFFAOYSA-N
MW306.38 g/mol
LogP0.14
Rot. Bonds4

About 4-[azepan-1-ylsulfonyl(methyl)amino]oxolane-3-carboxylic acid

4-[azepan-1-ylsulfonyl(methyl)amino]oxolane-3-carboxylic acid (PubChem CID 66235556) has the molecular formula C12H22N2O5S and a molecular weight of 306.38 g/mol. Its IUPAC name is 4-[azepan-1-ylsulfonyl(methyl)amino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[azepan-1-ylsulfonyl(methyl)amino]oxolane-3-carboxylic acid
PubChem CID66235556
Molecular FormulaC12H22N2O5S
Molecular Weight306.38 g/mol
Exact Mass306.12
IUPAC Name4-[azepan-1-ylsulfonyl(methyl)amino]oxolane-3-carboxylic acid
SMILESCN(C1COCC1C(=O)O)S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C12H22N2O5S/c1-13(11-9-19-8-10(11)12(15)16)20(17,18)14-6-4-2-3-5-7-14/h10-11H,2-9H2,1H3,(H,15,16)
InChIKeyAOKBBYYSXHSOAG-UHFFFAOYSA-N
XLogP0.14
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[2-(azepan-1-yl)-2-oxoethyl]-methylamino]oxolane-3-carboxylic acid
CID 66236830
4-[ethyl-(3-methylpiperidin-1-yl)sulfonylamino]oxolane-3-carboxylic acid
CID 66245064
4-[cyclooctanecarbonyl(methyl)amino]oxolane-3-carboxylic acid
CID 66236752
4-[3-methoxypropylsulfonyl(methyl)amino]oxolane-3-carboxylic acid
CID 66236776
4-[(1-carbamoylpiperidine-3-carbonyl)-methylamino]oxolane-3-carboxylic acid
CID 66235535
4-[(2-hydroxycycloheptyl)-methylamino]oxolane-3-carboxylic acid
CID 66238217
4-[[butyl(methyl)sulfamoyl]-methylamino]oxolane-3-carboxylic acid
CID 66236778
4-[2-piperidin-1-ylethyl(propyl)amino]oxolane-3-carboxylic acid
CID 66254024
4-[(1,1-dioxothiolan-3-yl)sulfonyl-methylamino]oxolane-3-carboxylic acid
CID 66235755
4-[(2-ethylpiperidine-1-carbonyl)-methylamino]oxolane-3-carboxylic acid
CID 66265512
1-[(2-hydroxycyclohexyl)-methylsulfamoyl]piperidine-3-carboxylic acid
CID 102631724
4-[ethyl(2-pyrrolidin-1-ylethyl)amino]oxolane-3-carboxylic acid
CID 66244916

Frequently Asked Questions

What is the IUPAC name of 4-[azepan-1-ylsulfonyl(methyl)amino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[azepan-1-ylsulfonyl(methyl)amino]oxolane-3-carboxylic acid (CID 66235556) is 4-[azepan-1-ylsulfonyl(methyl)amino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[azepan-1-ylsulfonyl(methyl)amino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[azepan-1-ylsulfonyl(methyl)amino]oxolane-3-carboxylic acid is CN(C1COCC1C(=O)O)S(=O)(=O)N1CCCCCC1.
What is the InChIKey of 4-[azepan-1-ylsulfonyl(methyl)amino]oxolane-3-carboxylic acid?
The InChIKey is AOKBBYYSXHSOAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O5S/c1-13(11-9-19-8-10(11)12(15)16)20(17,18)14-6-4-2-3-5-7-14/h10-11H,2-9H2,1H3,(H,15,16).
What are the key properties of 4-[azepan-1-ylsulfonyl(methyl)amino]oxolane-3-carboxylic acid?
4-[azepan-1-ylsulfonyl(methyl)amino]oxolane-3-carboxylic acid has a molecular weight of 306.38 g/mol, XLogP of 0.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[azepan-1-ylsulfonyl(methyl)amino]oxolane-3-carboxylic acid is sourced from PubChem (CID 66235556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).