6-(hex-5-ynylsulfamoyl)pyridine-3-carboxylic acid

C12H14N2O4S — CID 106209006

IUPAC6-(hex-5-ynylsulfamoyl)pyridine-3-carboxylic acid
SMILESC#CCCCCNS(=O)(=O)c1ccc(C(=O)O)cn1
InChIInChI=1S/C12H14N2O4S/c1-2-3-4-5-8-14-19(17,18)11-7-6-10(9-13-11)12(15)16/h1,6-7,9,14H,3-5,8H2,(H,15,16)
InChIKeyMWRMFUIQBUJSDI-UHFFFAOYSA-N
MW282.32 g/mol
LogP0.86
Rot. Bonds7

About 6-(hex-5-ynylsulfamoyl)pyridine-3-carboxylic acid

6-(hex-5-ynylsulfamoyl)pyridine-3-carboxylic acid (PubChem CID 106209006) has the molecular formula C12H14N2O4S and a molecular weight of 282.32 g/mol. Its IUPAC name is 6-(hex-5-ynylsulfamoyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-(hex-5-ynylsulfamoyl)pyridine-3-carboxylic acid
PubChem CID106209006
Molecular FormulaC12H14N2O4S
Molecular Weight282.32 g/mol
Exact Mass282.07
IUPAC Name6-(hex-5-ynylsulfamoyl)pyridine-3-carboxylic acid
SMILESC#CCCCCNS(=O)(=O)c1ccc(C(=O)O)cn1
InChIInChI=1S/C12H14N2O4S/c1-2-3-4-5-8-14-19(17,18)11-7-6-10(9-13-11)12(15)16/h1,6-7,9,14H,3-5,8H2,(H,15,16)
InChIKeyMWRMFUIQBUJSDI-UHFFFAOYSA-N
XLogP0.86
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(4-methylsulfanylbutylsulfamoyl)pyridine-3-carboxylic acid
CID 113487300
6-[(5-hydroxy-4-methylpentyl)sulfamoyl]pyridine-3-carboxylic acid
CID 106156055
6-[(4-ethoxy-4-oxobutyl)sulfamoyl]pyridine-3-carboxylic acid
CID 64577123
6-[2-(methylsulfamoyl)ethylsulfamoyl]pyridine-3-carboxylic acid
CID 106334984
4-chloro-3-(hex-5-ynylsulfamoyl)benzoic acid
CID 106208979
6-[(3-ethoxy-3-oxopropyl)sulfamoyl]pyridine-3-carboxylic acid
CID 63872614
6-[[(2R)-2-hydroxypropyl]sulfamoyl]pyridine-3-carboxylic acid
CID 98574061
6-[(2-hydroxyphenyl)methylsulfamoyl]pyridine-3-carboxylic acid
CID 114331356
5-(hex-5-ynylsulfamoyl)-1,3-thiazole-4-carboxylic acid
CID 106209029
4-chloro-3-(pent-4-ynylsulfamoyl)benzoic acid
CID 114159893
6-(2,2-diethoxyethylsulfamoyl)pyridine-3-carboxylic acid
CID 79538530
6-[(2-chlorophenyl)methylsulfamoyl]pyridine-3-carboxylic acid
CID 63873154

Frequently Asked Questions

What is the IUPAC name of 6-(hex-5-ynylsulfamoyl)pyridine-3-carboxylic acid?
The IUPAC name of 6-(hex-5-ynylsulfamoyl)pyridine-3-carboxylic acid (CID 106209006) is 6-(hex-5-ynylsulfamoyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 6-(hex-5-ynylsulfamoyl)pyridine-3-carboxylic acid?
The canonical SMILES for 6-(hex-5-ynylsulfamoyl)pyridine-3-carboxylic acid is C#CCCCCNS(=O)(=O)c1ccc(C(=O)O)cn1.
What is the InChIKey of 6-(hex-5-ynylsulfamoyl)pyridine-3-carboxylic acid?
The InChIKey is MWRMFUIQBUJSDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4S/c1-2-3-4-5-8-14-19(17,18)11-7-6-10(9-13-11)12(15)16/h1,6-7,9,14H,3-5,8H2,(H,15,16).
What are the key properties of 6-(hex-5-ynylsulfamoyl)pyridine-3-carboxylic acid?
6-(hex-5-ynylsulfamoyl)pyridine-3-carboxylic acid has a molecular weight of 282.32 g/mol, XLogP of 0.86, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(hex-5-ynylsulfamoyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 106209006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).