3-carbamoyl-1-(2-methylpropyl)-2H-pyridine-2-sulfonic acid

C10H16N2O4S — CID 174698574

IUPAC3-carbamoyl-1-(2-methylpropyl)-2H-pyridine-2-sulfonic acid
SMILESCC(C)CN1C=CC=C(C(N)=O)C1S(=O)(=O)O
InChIInChI=1S/C10H16N2O4S/c1-7(2)6-12-5-3-4-8(9(11)13)10(12)17(14,15)16/h3-5,7,10H,6H2,1-2H3,(H2,11,13)(H,14,15,16)
InChIKeyNOQKMRLIUKFPSS-UHFFFAOYSA-N
MW260.32 g/mol
LogP0.10
Rot. Bonds4

About 3-carbamoyl-1-(2-methylpropyl)-2H-pyridine-2-sulfonic acid

3-carbamoyl-1-(2-methylpropyl)-2H-pyridine-2-sulfonic acid (PubChem CID 174698574) has the molecular formula C10H16N2O4S and a molecular weight of 260.32 g/mol. Its IUPAC name is 3-carbamoyl-1-(2-methylpropyl)-2H-pyridine-2-sulfonic acid.

Molecular Properties

Compound Name3-carbamoyl-1-(2-methylpropyl)-2H-pyridine-2-sulfonic acid
PubChem CID174698574
Molecular FormulaC10H16N2O4S
Molecular Weight260.32 g/mol
Exact Mass260.08
IUPAC Name3-carbamoyl-1-(2-methylpropyl)-2H-pyridine-2-sulfonic acid
SMILESCC(C)CN1C=CC=C(C(N)=O)C1S(=O)(=O)O
InChIInChI=1S/C10H16N2O4S/c1-7(2)6-12-5-3-4-8(9(11)13)10(12)17(14,15)16/h3-5,7,10H,6H2,1-2H3,(H2,11,13)(H,14,15,16)
InChIKeyNOQKMRLIUKFPSS-UHFFFAOYSA-N
XLogP0.10
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-carbamoyl-1-(2-methylpropyl)-2H-pyridine-2-sulfonic acid?
The IUPAC name of 3-carbamoyl-1-(2-methylpropyl)-2H-pyridine-2-sulfonic acid (CID 174698574) is 3-carbamoyl-1-(2-methylpropyl)-2H-pyridine-2-sulfonic acid.
What is the SMILES notation for 3-carbamoyl-1-(2-methylpropyl)-2H-pyridine-2-sulfonic acid?
The canonical SMILES for 3-carbamoyl-1-(2-methylpropyl)-2H-pyridine-2-sulfonic acid is CC(C)CN1C=CC=C(C(N)=O)C1S(=O)(=O)O.
What is the InChIKey of 3-carbamoyl-1-(2-methylpropyl)-2H-pyridine-2-sulfonic acid?
The InChIKey is NOQKMRLIUKFPSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O4S/c1-7(2)6-12-5-3-4-8(9(11)13)10(12)17(14,15)16/h3-5,7,10H,6H2,1-2H3,(H2,11,13)(H,14,15,16).
What are the key properties of 3-carbamoyl-1-(2-methylpropyl)-2H-pyridine-2-sulfonic acid?
3-carbamoyl-1-(2-methylpropyl)-2H-pyridine-2-sulfonic acid has a molecular weight of 260.32 g/mol, XLogP of 0.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carbamoyl-1-(2-methylpropyl)-2H-pyridine-2-sulfonic acid is sourced from PubChem (CID 174698574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).