2-[3-chloro-N-(2-ethoxyethylsulfonyl)anilino]acetic acid

C12H16ClNO5S — CID 63246191

IUPAC2-[3-chloro-N-(2-ethoxyethylsulfonyl)anilino]acetic acid
SMILESCCOCCS(=O)(=O)N(CC(=O)O)c1cccc(Cl)c1
InChIInChI=1S/C12H16ClNO5S/c1-2-19-6-7-20(17,18)14(9-12(15)16)11-5-3-4-10(13)8-11/h3-5,8H,2,6-7,9H2,1H3,(H,15,16)
InChIKeyZAXUMAAKZLHFAW-UHFFFAOYSA-N
MW321.78 g/mol
LogP1.60
Rot. Bonds8

About 2-[3-chloro-N-(2-ethoxyethylsulfonyl)anilino]acetic acid

2-[3-chloro-N-(2-ethoxyethylsulfonyl)anilino]acetic acid (PubChem CID 63246191) has the molecular formula C12H16ClNO5S and a molecular weight of 321.78 g/mol. Its IUPAC name is 2-[3-chloro-N-(2-ethoxyethylsulfonyl)anilino]acetic acid.

Molecular Properties

Compound Name2-[3-chloro-N-(2-ethoxyethylsulfonyl)anilino]acetic acid
PubChem CID63246191
Molecular FormulaC12H16ClNO5S
Molecular Weight321.78 g/mol
Exact Mass321.04
IUPAC Name2-[3-chloro-N-(2-ethoxyethylsulfonyl)anilino]acetic acid
SMILESCCOCCS(=O)(=O)N(CC(=O)O)c1cccc(Cl)c1
InChIInChI=1S/C12H16ClNO5S/c1-2-19-6-7-20(17,18)14(9-12(15)16)11-5-3-4-10(13)8-11/h3-5,8H,2,6-7,9H2,1H3,(H,15,16)
InChIKeyZAXUMAAKZLHFAW-UHFFFAOYSA-N
XLogP1.60
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.78
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[3-chloro-N-(2-ethoxyethylsulfonyl)anilino]acetic 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-[3-chloro-N-(2-ethoxyethylsulfonyl)anilino]acetic acid?
The IUPAC name of 2-[3-chloro-N-(2-ethoxyethylsulfonyl)anilino]acetic acid (CID 63246191) is 2-[3-chloro-N-(2-ethoxyethylsulfonyl)anilino]acetic acid.
What is the SMILES notation for 2-[3-chloro-N-(2-ethoxyethylsulfonyl)anilino]acetic acid?
The canonical SMILES for 2-[3-chloro-N-(2-ethoxyethylsulfonyl)anilino]acetic acid is CCOCCS(=O)(=O)N(CC(=O)O)c1cccc(Cl)c1.
What is the InChIKey of 2-[3-chloro-N-(2-ethoxyethylsulfonyl)anilino]acetic acid?
The InChIKey is ZAXUMAAKZLHFAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO5S/c1-2-19-6-7-20(17,18)14(9-12(15)16)11-5-3-4-10(13)8-11/h3-5,8H,2,6-7,9H2,1H3,(H,15,16).
What are the key properties of 2-[3-chloro-N-(2-ethoxyethylsulfonyl)anilino]acetic acid?
2-[3-chloro-N-(2-ethoxyethylsulfonyl)anilino]acetic acid has a molecular weight of 321.78 g/mol, XLogP of 1.60, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-N-(2-ethoxyethylsulfonyl)anilino]acetic acid is sourced from PubChem (CID 63246191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).