4-(2-tert-butylsulfinylethylcarbamoyl)pyridine-2-carboxylic acid

C13H18N2O4S — CID 119185141

IUPAC4-(2-tert-butylsulfinylethylcarbamoyl)pyridine-2-carboxylic acid
SMILESCC(C)(C)S(=O)CCNC(=O)c1ccnc(C(=O)O)c1
InChIInChI=1S/C13H18N2O4S/c1-13(2,3)20(19)7-6-15-11(16)9-4-5-14-10(8-9)12(17)18/h4-5,8H,6-7H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyHNBSHZPJHFBHQV-UHFFFAOYSA-N
MW298.36 g/mol
LogP1.06
Rot. Bonds5

About 4-(2-tert-butylsulfinylethylcarbamoyl)pyridine-2-carboxylic acid

4-(2-tert-butylsulfinylethylcarbamoyl)pyridine-2-carboxylic acid (PubChem CID 119185141) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is 4-(2-tert-butylsulfinylethylcarbamoyl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-(2-tert-butylsulfinylethylcarbamoyl)pyridine-2-carboxylic acid
PubChem CID119185141
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name4-(2-tert-butylsulfinylethylcarbamoyl)pyridine-2-carboxylic acid
SMILESCC(C)(C)S(=O)CCNC(=O)c1ccnc(C(=O)O)c1
InChIInChI=1S/C13H18N2O4S/c1-13(2,3)20(19)7-6-15-11(16)9-4-5-14-10(8-9)12(17)18/h4-5,8H,6-7H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyHNBSHZPJHFBHQV-UHFFFAOYSA-N
XLogP1.06
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-methylsulfinylpropylcarbamoyl)pyridine-2-carboxylic acid
CID 115730367
4-[[3-(methylamino)-3-oxopropyl]carbamoyl]pyridine-2-carboxylic acid
CID 112700659
4-(7-methyloctylcarbamoyl)pyridine-2-carboxylic acid
CID 107817694
4-N-(2-tert-butylsulfinylethyl)benzene-1,4-dicarboxamide
CID 119129461
4-(3-sulfamoylpropylcarbamoyl)pyridine-2-carboxylic acid
CID 113385015
4-[3-[methyl(propan-2-yl)amino]propylcarbamoyl]pyridine-2-carboxylic acid
CID 106041493
4-(2-thiophen-3-ylethylcarbamoyl)pyridine-2-carboxylic acid
CID 113352919
4-(2-pyrazol-1-ylethylcarbamoyl)pyridine-2-carboxylic acid
CID 113385006
2-(butylcarbamoyl)pyridine-4-carboxylic acid
CID 122055000
4-[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoyl]pyridine-2-carboxylic acid
CID 106098142
2-bromo-N-(2-methylsulfinylethyl)pyridine-4-carboxamide
CID 103752757
4-[2-(5-bromothiophen-2-yl)ethylcarbamoyl]pyridine-2-carboxylic acid
CID 103790295

Frequently Asked Questions

What is the IUPAC name of 4-(2-tert-butylsulfinylethylcarbamoyl)pyridine-2-carboxylic acid?
The IUPAC name of 4-(2-tert-butylsulfinylethylcarbamoyl)pyridine-2-carboxylic acid (CID 119185141) is 4-(2-tert-butylsulfinylethylcarbamoyl)pyridine-2-carboxylic acid.
What is the SMILES notation for 4-(2-tert-butylsulfinylethylcarbamoyl)pyridine-2-carboxylic acid?
The canonical SMILES for 4-(2-tert-butylsulfinylethylcarbamoyl)pyridine-2-carboxylic acid is CC(C)(C)S(=O)CCNC(=O)c1ccnc(C(=O)O)c1.
What is the InChIKey of 4-(2-tert-butylsulfinylethylcarbamoyl)pyridine-2-carboxylic acid?
The InChIKey is HNBSHZPJHFBHQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-13(2,3)20(19)7-6-15-11(16)9-4-5-14-10(8-9)12(17)18/h4-5,8H,6-7H2,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 4-(2-tert-butylsulfinylethylcarbamoyl)pyridine-2-carboxylic acid?
4-(2-tert-butylsulfinylethylcarbamoyl)pyridine-2-carboxylic acid has a molecular weight of 298.36 g/mol, XLogP of 1.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-tert-butylsulfinylethylcarbamoyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 119185141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).