2-chloro-3-(methylcarbamoyl)-5,6,7,8-tetrahydroindolizine-1-sulfonic acid

C10H13ClN2O4S — CID 146496272

IUPAC2-chloro-3-(methylcarbamoyl)-5,6,7,8-tetrahydroindolizine-1-sulfonic acid
SMILESCNC(=O)c1c(Cl)c(S(=O)(=O)O)c2n1CCCC2
InChIInChI=1S/C10H13ClN2O4S/c1-12-10(14)8-7(11)9(18(15,16)17)6-4-2-3-5-13(6)8/h2-5H2,1H3,(H,12,14)(H,15,16,17)
InChIKeyJCSXZYWLEXJGHY-UHFFFAOYSA-N
MW292.74 g/mol
LogP1.08
Rot. Bonds2

About 2-chloro-3-(methylcarbamoyl)-5,6,7,8-tetrahydroindolizine-1-sulfonic acid

2-chloro-3-(methylcarbamoyl)-5,6,7,8-tetrahydroindolizine-1-sulfonic acid (PubChem CID 146496272) has the molecular formula C10H13ClN2O4S and a molecular weight of 292.74 g/mol. Its IUPAC name is 2-chloro-3-(methylcarbamoyl)-5,6,7,8-tetrahydroindolizine-1-sulfonic acid.

Molecular Properties

Compound Name2-chloro-3-(methylcarbamoyl)-5,6,7,8-tetrahydroindolizine-1-sulfonic acid
PubChem CID146496272
Molecular FormulaC10H13ClN2O4S
Molecular Weight292.74 g/mol
Exact Mass292.03
IUPAC Name2-chloro-3-(methylcarbamoyl)-5,6,7,8-tetrahydroindolizine-1-sulfonic acid
SMILESCNC(=O)c1c(Cl)c(S(=O)(=O)O)c2n1CCCC2
InChIInChI=1S/C10H13ClN2O4S/c1-12-10(14)8-7(11)9(18(15,16)17)6-4-2-3-5-13(6)8/h2-5H2,1H3,(H,12,14)(H,15,16,17)
InChIKeyJCSXZYWLEXJGHY-UHFFFAOYSA-N
XLogP1.08
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.74
LogP ≤ 51.08
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 2-chloro-3-(methylcarbamoyl)-5,6,7,8-tetrahydroindolizine-1-sulfonic acid?
The IUPAC name of 2-chloro-3-(methylcarbamoyl)-5,6,7,8-tetrahydroindolizine-1-sulfonic acid (CID 146496272) is 2-chloro-3-(methylcarbamoyl)-5,6,7,8-tetrahydroindolizine-1-sulfonic acid.
What is the SMILES notation for 2-chloro-3-(methylcarbamoyl)-5,6,7,8-tetrahydroindolizine-1-sulfonic acid?
The canonical SMILES for 2-chloro-3-(methylcarbamoyl)-5,6,7,8-tetrahydroindolizine-1-sulfonic acid is CNC(=O)c1c(Cl)c(S(=O)(=O)O)c2n1CCCC2.
What is the InChIKey of 2-chloro-3-(methylcarbamoyl)-5,6,7,8-tetrahydroindolizine-1-sulfonic acid?
The InChIKey is JCSXZYWLEXJGHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN2O4S/c1-12-10(14)8-7(11)9(18(15,16)17)6-4-2-3-5-13(6)8/h2-5H2,1H3,(H,12,14)(H,15,16,17).
What are the key properties of 2-chloro-3-(methylcarbamoyl)-5,6,7,8-tetrahydroindolizine-1-sulfonic acid?
2-chloro-3-(methylcarbamoyl)-5,6,7,8-tetrahydroindolizine-1-sulfonic acid has a molecular weight of 292.74 g/mol, XLogP of 1.08, 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)-5,6,7,8-tetrahydroindolizine-1-sulfonic acid is sourced from PubChem (CID 146496272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).