2-(aminomethyl)-2-chloro-3-(4-methylsulfonylphenyl)-3-oxopropanoic acid

C11H12ClNO5S — CID 68606098

IUPAC2-(aminomethyl)-2-chloro-3-(4-methylsulfonylphenyl)-3-oxopropanoic acid
SMILESCS(=O)(=O)c1ccc(C(=O)C(Cl)(CN)C(=O)O)cc1
InChIInChI=1S/C11H12ClNO5S/c1-19(17,18)8-4-2-7(3-5-8)9(14)11(12,6-13)10(15)16/h2-5H,6,13H2,1H3,(H,15,16)
InChIKeyDKSUEDRVTPCJTQ-UHFFFAOYSA-N
MW305.74 g/mol
LogP0.29
Rot. Bonds5

About 2-(aminomethyl)-2-chloro-3-(4-methylsulfonylphenyl)-3-oxopropanoic acid

2-(aminomethyl)-2-chloro-3-(4-methylsulfonylphenyl)-3-oxopropanoic acid (PubChem CID 68606098) has the molecular formula C11H12ClNO5S and a molecular weight of 305.74 g/mol. Its IUPAC name is 2-(aminomethyl)-2-chloro-3-(4-methylsulfonylphenyl)-3-oxopropanoic acid.

Molecular Properties

Compound Name2-(aminomethyl)-2-chloro-3-(4-methylsulfonylphenyl)-3-oxopropanoic acid
PubChem CID68606098
Molecular FormulaC11H12ClNO5S
Molecular Weight305.74 g/mol
Exact Mass305.01
IUPAC Name2-(aminomethyl)-2-chloro-3-(4-methylsulfonylphenyl)-3-oxopropanoic acid
SMILESCS(=O)(=O)c1ccc(C(=O)C(Cl)(CN)C(=O)O)cc1
InChIInChI=1S/C11H12ClNO5S/c1-19(17,18)8-4-2-7(3-5-8)9(14)11(12,6-13)10(15)16/h2-5H,6,13H2,1H3,(H,15,16)
InChIKeyDKSUEDRVTPCJTQ-UHFFFAOYSA-N
XLogP0.29
TPSA114.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.74
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-(aminomethyl)-2-chloro-3-(4-methylsulfonylphenyl)-3-oxopropanoic 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-(aminomethyl)-2-chloro-3-(4-methylsulfonylphenyl)-3-oxopropanoic acid?
The IUPAC name of 2-(aminomethyl)-2-chloro-3-(4-methylsulfonylphenyl)-3-oxopropanoic acid (CID 68606098) is 2-(aminomethyl)-2-chloro-3-(4-methylsulfonylphenyl)-3-oxopropanoic acid.
What is the SMILES notation for 2-(aminomethyl)-2-chloro-3-(4-methylsulfonylphenyl)-3-oxopropanoic acid?
The canonical SMILES for 2-(aminomethyl)-2-chloro-3-(4-methylsulfonylphenyl)-3-oxopropanoic acid is CS(=O)(=O)c1ccc(C(=O)C(Cl)(CN)C(=O)O)cc1.
What is the InChIKey of 2-(aminomethyl)-2-chloro-3-(4-methylsulfonylphenyl)-3-oxopropanoic acid?
The InChIKey is DKSUEDRVTPCJTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO5S/c1-19(17,18)8-4-2-7(3-5-8)9(14)11(12,6-13)10(15)16/h2-5H,6,13H2,1H3,(H,15,16).
What are the key properties of 2-(aminomethyl)-2-chloro-3-(4-methylsulfonylphenyl)-3-oxopropanoic acid?
2-(aminomethyl)-2-chloro-3-(4-methylsulfonylphenyl)-3-oxopropanoic acid has a molecular weight of 305.74 g/mol, XLogP of 0.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-2-chloro-3-(4-methylsulfonylphenyl)-3-oxopropanoic acid is sourced from PubChem (CID 68606098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).