5-[ethyl(1-methylsulfonylpropan-2-yl)carbamoyl]pyridine-2-carboxylic acid

C13H18N2O5S — CID 119129552

IUPAC5-[ethyl(1-methylsulfonylpropan-2-yl)carbamoyl]pyridine-2-carboxylic acid
SMILESCCN(C(=O)c1ccc(C(=O)O)nc1)C(C)CS(C)(=O)=O
InChIInChI=1S/C13H18N2O5S/c1-4-15(9(2)8-21(3,19)20)12(16)10-5-6-11(13(17)18)14-7-10/h5-7,9H,4,8H2,1-3H3,(H,17,18)
InChIKeyBPSQAOIGHLDHSU-UHFFFAOYSA-N
MW314.36 g/mol
LogP0.68
Rot. Bonds6

About 5-[ethyl(1-methylsulfonylpropan-2-yl)carbamoyl]pyridine-2-carboxylic acid

5-[ethyl(1-methylsulfonylpropan-2-yl)carbamoyl]pyridine-2-carboxylic acid (PubChem CID 119129552) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is 5-[ethyl(1-methylsulfonylpropan-2-yl)carbamoyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[ethyl(1-methylsulfonylpropan-2-yl)carbamoyl]pyridine-2-carboxylic acid
PubChem CID119129552
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC Name5-[ethyl(1-methylsulfonylpropan-2-yl)carbamoyl]pyridine-2-carboxylic acid
SMILESCCN(C(=O)c1ccc(C(=O)O)nc1)C(C)CS(C)(=O)=O
InChIInChI=1S/C13H18N2O5S/c1-4-15(9(2)8-21(3,19)20)12(16)10-5-6-11(13(17)18)14-7-10/h5-7,9H,4,8H2,1-3H3,(H,17,18)
InChIKeyBPSQAOIGHLDHSU-UHFFFAOYSA-N
XLogP0.68
TPSA104.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[ethyl(1-methylsulfonylpropan-2-yl)carbamoyl]pyridine-2-carboxylic acid?
The IUPAC name of 5-[ethyl(1-methylsulfonylpropan-2-yl)carbamoyl]pyridine-2-carboxylic acid (CID 119129552) is 5-[ethyl(1-methylsulfonylpropan-2-yl)carbamoyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[ethyl(1-methylsulfonylpropan-2-yl)carbamoyl]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[ethyl(1-methylsulfonylpropan-2-yl)carbamoyl]pyridine-2-carboxylic acid is CCN(C(=O)c1ccc(C(=O)O)nc1)C(C)CS(C)(=O)=O.
What is the InChIKey of 5-[ethyl(1-methylsulfonylpropan-2-yl)carbamoyl]pyridine-2-carboxylic acid?
The InChIKey is BPSQAOIGHLDHSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-4-15(9(2)8-21(3,19)20)12(16)10-5-6-11(13(17)18)14-7-10/h5-7,9H,4,8H2,1-3H3,(H,17,18).
What are the key properties of 5-[ethyl(1-methylsulfonylpropan-2-yl)carbamoyl]pyridine-2-carboxylic acid?
5-[ethyl(1-methylsulfonylpropan-2-yl)carbamoyl]pyridine-2-carboxylic acid has a molecular weight of 314.36 g/mol, XLogP of 0.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[ethyl(1-methylsulfonylpropan-2-yl)carbamoyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 119129552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).