3-[methyl(thiolan-2-ylmethyl)sulfamoyl]pyridine-4-carboxylic acid

C12H16N2O4S2 — CID 166247664

IUPAC3-[methyl(thiolan-2-ylmethyl)sulfamoyl]pyridine-4-carboxylic acid
SMILESCN(CC1CCCS1)S(=O)(=O)c1cnccc1C(=O)O
InChIInChI=1S/C12H16N2O4S2/c1-14(8-9-3-2-6-19-9)20(17,18)11-7-13-5-4-10(11)12(15)16/h4-5,7,9H,2-3,6,8H2,1H3,(H,15,16)
InChIKeyLERVOMABMCGKAQ-UHFFFAOYSA-N
MW316.40 g/mol
LogP1.30
Rot. Bonds5

About 3-[methyl(thiolan-2-ylmethyl)sulfamoyl]pyridine-4-carboxylic acid

3-[methyl(thiolan-2-ylmethyl)sulfamoyl]pyridine-4-carboxylic acid (PubChem CID 166247664) has the molecular formula C12H16N2O4S2 and a molecular weight of 316.40 g/mol. Its IUPAC name is 3-[methyl(thiolan-2-ylmethyl)sulfamoyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-[methyl(thiolan-2-ylmethyl)sulfamoyl]pyridine-4-carboxylic acid
PubChem CID166247664
Molecular FormulaC12H16N2O4S2
Molecular Weight316.40 g/mol
Exact Mass316.06
IUPAC Name3-[methyl(thiolan-2-ylmethyl)sulfamoyl]pyridine-4-carboxylic acid
SMILESCN(CC1CCCS1)S(=O)(=O)c1cnccc1C(=O)O
InChIInChI=1S/C12H16N2O4S2/c1-14(8-9-3-2-6-19-9)20(17,18)11-7-13-5-4-10(11)12(15)16/h4-5,7,9H,2-3,6,8H2,1H3,(H,15,16)
InChIKeyLERVOMABMCGKAQ-UHFFFAOYSA-N
XLogP1.30
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[methyl(thiolan-2-ylmethyl)sulfamoyl]pyridine-4-carboxylic acid?
The IUPAC name of 3-[methyl(thiolan-2-ylmethyl)sulfamoyl]pyridine-4-carboxylic acid (CID 166247664) is 3-[methyl(thiolan-2-ylmethyl)sulfamoyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 3-[methyl(thiolan-2-ylmethyl)sulfamoyl]pyridine-4-carboxylic acid?
The canonical SMILES for 3-[methyl(thiolan-2-ylmethyl)sulfamoyl]pyridine-4-carboxylic acid is CN(CC1CCCS1)S(=O)(=O)c1cnccc1C(=O)O.
What is the InChIKey of 3-[methyl(thiolan-2-ylmethyl)sulfamoyl]pyridine-4-carboxylic acid?
The InChIKey is LERVOMABMCGKAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4S2/c1-14(8-9-3-2-6-19-9)20(17,18)11-7-13-5-4-10(11)12(15)16/h4-5,7,9H,2-3,6,8H2,1H3,(H,15,16).
What are the key properties of 3-[methyl(thiolan-2-ylmethyl)sulfamoyl]pyridine-4-carboxylic acid?
3-[methyl(thiolan-2-ylmethyl)sulfamoyl]pyridine-4-carboxylic acid has a molecular weight of 316.40 g/mol, XLogP of 1.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(thiolan-2-ylmethyl)sulfamoyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 166247664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).