1-(azepan-1-ylsulfonyl)-2-methylpiperidine-2-carboxylic acid

C13H24N2O4S — CID 104595620

IUPAC1-(azepan-1-ylsulfonyl)-2-methylpiperidine-2-carboxylic acid
SMILESCC1(C(=O)O)CCCCN1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C13H24N2O4S/c1-13(12(16)17)8-4-7-11-15(13)20(18,19)14-9-5-2-3-6-10-14/h2-11H2,1H3,(H,16,17)
InChIKeyXOLGGZRNKUVRPJ-UHFFFAOYSA-N
MW304.41 g/mol
LogP1.44
Rot. Bonds3

About 1-(azepan-1-ylsulfonyl)-2-methylpiperidine-2-carboxylic acid

1-(azepan-1-ylsulfonyl)-2-methylpiperidine-2-carboxylic acid (PubChem CID 104595620) has the molecular formula C13H24N2O4S and a molecular weight of 304.41 g/mol. Its IUPAC name is 1-(azepan-1-ylsulfonyl)-2-methylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(azepan-1-ylsulfonyl)-2-methylpiperidine-2-carboxylic acid
PubChem CID104595620
Molecular FormulaC13H24N2O4S
Molecular Weight304.41 g/mol
Exact Mass304.15
IUPAC Name1-(azepan-1-ylsulfonyl)-2-methylpiperidine-2-carboxylic acid
SMILESCC1(C(=O)O)CCCCN1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C13H24N2O4S/c1-13(12(16)17)8-4-7-11-15(13)20(18,19)14-9-5-2-3-6-10-14/h2-11H2,1H3,(H,16,17)
InChIKeyXOLGGZRNKUVRPJ-UHFFFAOYSA-N
XLogP1.44
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(methoxycarbonylsulfamoyl)-2-methylpiperidine-2-carboxylic acid
CID 114463047
1-butylsulfonyl-2-methylpiperidine-2-carboxylic acid
CID 104595633
4-methyl-1-pyrrolidin-1-ylsulfonylpiperidine-4-carboxylic acid
CID 63123862
2-methyl-1-(3-methylbutylsulfonyl)piperidine-2-carboxylic acid
CID 104595563
2-methyl-1-(propylsulfamoyl)piperidine-2-carboxylic acid
CID 114807086
1-piperidin-1-ylsulfonylcyclopentane-1-carboxylic acid
CID 115048845
1-(2,6-dichlorophenyl)sulfonyl-2-methylpiperidine-2-carboxylic acid
CID 104595612
1-(3,5-dichlorophenyl)sulfonyl-2-methylpiperidine-2-carboxylic acid
CID 104595604
2-methyl-1-(methylsulfonylmethylsulfonyl)pyrrolidine-2-carboxylic acid
CID 82838547
1,2-dimethylpiperidine-2-carboxylic acid
CID 73440704
1-(3-chloro-2-methylphenyl)sulfonyl-2-methylpiperidine-2-carboxylic acid
CID 104595678
1-(1-piperidin-1-ylsulfonylcyclopentyl)ethanone
CID 115048528

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-ylsulfonyl)-2-methylpiperidine-2-carboxylic acid?
The IUPAC name of 1-(azepan-1-ylsulfonyl)-2-methylpiperidine-2-carboxylic acid (CID 104595620) is 1-(azepan-1-ylsulfonyl)-2-methylpiperidine-2-carboxylic acid.
What is the SMILES notation for 1-(azepan-1-ylsulfonyl)-2-methylpiperidine-2-carboxylic acid?
The canonical SMILES for 1-(azepan-1-ylsulfonyl)-2-methylpiperidine-2-carboxylic acid is CC1(C(=O)O)CCCCN1S(=O)(=O)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-ylsulfonyl)-2-methylpiperidine-2-carboxylic acid?
The InChIKey is XOLGGZRNKUVRPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O4S/c1-13(12(16)17)8-4-7-11-15(13)20(18,19)14-9-5-2-3-6-10-14/h2-11H2,1H3,(H,16,17).
What are the key properties of 1-(azepan-1-ylsulfonyl)-2-methylpiperidine-2-carboxylic acid?
1-(azepan-1-ylsulfonyl)-2-methylpiperidine-2-carboxylic acid has a molecular weight of 304.41 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-ylsulfonyl)-2-methylpiperidine-2-carboxylic acid is sourced from PubChem (CID 104595620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).