2-chloro-3-(methylcarbamoyl)-5,6-dihydroindolizine-1-sulfonic acid

C10H11ClN2O4S — CID 155278644

IUPAC2-chloro-3-(methylcarbamoyl)-5,6-dihydroindolizine-1-sulfonic acid
SMILESCNC(=O)c1c(Cl)c(S(=O)(=O)O)c2n1CCC=C2
InChIInChI=1S/C10H11ClN2O4S/c1-12-10(14)8-7(11)9(18(15,16)17)6-4-2-3-5-13(6)8/h2,4H,3,5H2,1H3,(H,12,14)(H,15,16,17)
InChIKeyVEAHLMAGCVEQKD-UHFFFAOYSA-N
MW290.73 g/mol
LogP1.16
Rot. Bonds2

About 2-chloro-3-(methylcarbamoyl)-5,6-dihydroindolizine-1-sulfonic acid

2-chloro-3-(methylcarbamoyl)-5,6-dihydroindolizine-1-sulfonic acid (PubChem CID 155278644) has the molecular formula C10H11ClN2O4S and a molecular weight of 290.73 g/mol. Its IUPAC name is 2-chloro-3-(methylcarbamoyl)-5,6-dihydroindolizine-1-sulfonic acid.

Molecular Properties

Compound Name2-chloro-3-(methylcarbamoyl)-5,6-dihydroindolizine-1-sulfonic acid
PubChem CID155278644
Molecular FormulaC10H11ClN2O4S
Molecular Weight290.73 g/mol
Exact Mass290.01
IUPAC Name2-chloro-3-(methylcarbamoyl)-5,6-dihydroindolizine-1-sulfonic acid
SMILESCNC(=O)c1c(Cl)c(S(=O)(=O)O)c2n1CCC=C2
InChIInChI=1S/C10H11ClN2O4S/c1-12-10(14)8-7(11)9(18(15,16)17)6-4-2-3-5-13(6)8/h2,4H,3,5H2,1H3,(H,12,14)(H,15,16,17)
InChIKeyVEAHLMAGCVEQKD-UHFFFAOYSA-N
XLogP1.16
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.73
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-chloro-3-(methylcarbamoyl)-5,6-dihydroindolizine-1-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-(methylcarbamoyl)-5,6-dihydroindolizine-1-sulfonic acid?
The IUPAC name of 2-chloro-3-(methylcarbamoyl)-5,6-dihydroindolizine-1-sulfonic acid (CID 155278644) is 2-chloro-3-(methylcarbamoyl)-5,6-dihydroindolizine-1-sulfonic acid.
What is the SMILES notation for 2-chloro-3-(methylcarbamoyl)-5,6-dihydroindolizine-1-sulfonic acid?
The canonical SMILES for 2-chloro-3-(methylcarbamoyl)-5,6-dihydroindolizine-1-sulfonic acid is CNC(=O)c1c(Cl)c(S(=O)(=O)O)c2n1CCC=C2.
What is the InChIKey of 2-chloro-3-(methylcarbamoyl)-5,6-dihydroindolizine-1-sulfonic acid?
The InChIKey is VEAHLMAGCVEQKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN2O4S/c1-12-10(14)8-7(11)9(18(15,16)17)6-4-2-3-5-13(6)8/h2,4H,3,5H2,1H3,(H,12,14)(H,15,16,17).
What are the key properties of 2-chloro-3-(methylcarbamoyl)-5,6-dihydroindolizine-1-sulfonic acid?
2-chloro-3-(methylcarbamoyl)-5,6-dihydroindolizine-1-sulfonic acid has a molecular weight of 290.73 g/mol, XLogP of 1.16, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-(methylcarbamoyl)-5,6-dihydroindolizine-1-sulfonic acid is sourced from PubChem (CID 155278644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).