1-(hex-5-yn-3-ylsulfamoyl)piperidine-4-carboxylic acid

C12H20N2O4S — CID 113477031

IUPAC1-(hex-5-yn-3-ylsulfamoyl)piperidine-4-carboxylic acid
SMILESC#CCC(CC)NS(=O)(=O)N1CCC(C(=O)O)CC1
InChIInChI=1S/C12H20N2O4S/c1-3-5-11(4-2)13-19(17,18)14-8-6-10(7-9-14)12(15)16/h1,10-11,13H,4-9H2,2H3,(H,15,16)
InChIKeyJAVBJKSAHANDGT-UHFFFAOYSA-N
MW288.37 g/mol
LogP0.42
Rot. Bonds6

About 1-(hex-5-yn-3-ylsulfamoyl)piperidine-4-carboxylic acid

1-(hex-5-yn-3-ylsulfamoyl)piperidine-4-carboxylic acid (PubChem CID 113477031) has the molecular formula C12H20N2O4S and a molecular weight of 288.37 g/mol. Its IUPAC name is 1-(hex-5-yn-3-ylsulfamoyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(hex-5-yn-3-ylsulfamoyl)piperidine-4-carboxylic acid
PubChem CID113477031
Molecular FormulaC12H20N2O4S
Molecular Weight288.37 g/mol
Exact Mass288.11
IUPAC Name1-(hex-5-yn-3-ylsulfamoyl)piperidine-4-carboxylic acid
SMILESC#CCC(CC)NS(=O)(=O)N1CCC(C(=O)O)CC1
InChIInChI=1S/C12H20N2O4S/c1-3-5-11(4-2)13-19(17,18)14-8-6-10(7-9-14)12(15)16/h1,10-11,13H,4-9H2,2H3,(H,15,16)
InChIKeyJAVBJKSAHANDGT-UHFFFAOYSA-N
XLogP0.42
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(1-cyanobutan-2-ylsulfamoyl)piperidine-4-carboxylic acid
CID 62647758
1-(octan-4-ylsulfamoyl)piperidine-4-carboxylic acid
CID 106019200
1-(4-hydroxybutan-2-ylsulfamoyl)piperidine-4-carboxylic acid
CID 83177957
N-hex-5-yn-3-yl-2-methylpiperidine-1-sulfonamide
CID 115650577
1-(2-methylbutylsulfamoyl)piperidine-4-carboxylic acid
CID 62693712
1-[(1-hydroxy-3-methylbutan-2-yl)sulfamoyl]piperidine-4-carboxylic acid
CID 79254218
N-hex-5-yn-3-ylcyclopropanesulfonamide
CID 115650578
1-(2,2-diethoxyethylsulfamoyl)piperidine-4-carboxylic acid
CID 79538536
N-(1-chlorobutan-2-yl)-4-methylpiperidine-1-sulfonamide
CID 65033436
1-(hexylsulfamoyl)piperidine-4-carboxylic acid
CID 60858433
1-[(2-ethyl-2-hydroxybutyl)sulfamoyl]piperidine-4-carboxylic acid
CID 65105801
1-[(2-methoxy-2-oxoethyl)sulfamoyl]piperidine-4-carboxylic acid
CID 60858730

Frequently Asked Questions

What is the IUPAC name of 1-(hex-5-yn-3-ylsulfamoyl)piperidine-4-carboxylic acid?
The IUPAC name of 1-(hex-5-yn-3-ylsulfamoyl)piperidine-4-carboxylic acid (CID 113477031) is 1-(hex-5-yn-3-ylsulfamoyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 1-(hex-5-yn-3-ylsulfamoyl)piperidine-4-carboxylic acid?
The canonical SMILES for 1-(hex-5-yn-3-ylsulfamoyl)piperidine-4-carboxylic acid is C#CCC(CC)NS(=O)(=O)N1CCC(C(=O)O)CC1.
What is the InChIKey of 1-(hex-5-yn-3-ylsulfamoyl)piperidine-4-carboxylic acid?
The InChIKey is JAVBJKSAHANDGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O4S/c1-3-5-11(4-2)13-19(17,18)14-8-6-10(7-9-14)12(15)16/h1,10-11,13H,4-9H2,2H3,(H,15,16).
What are the key properties of 1-(hex-5-yn-3-ylsulfamoyl)piperidine-4-carboxylic acid?
1-(hex-5-yn-3-ylsulfamoyl)piperidine-4-carboxylic acid has a molecular weight of 288.37 g/mol, XLogP of 0.42, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(hex-5-yn-3-ylsulfamoyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 113477031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).