2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-prop-2-enylacetamide

C12H14ClFN2O3S — CID 2217799

IUPAC2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-prop-2-enylacetamide
SMILESC=CCNC(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C12H14ClFN2O3S/c1-3-6-15-12(17)8-16(20(2,18)19)9-4-5-11(14)10(13)7-9/h3-5,7H,1,6,8H2,2H3,(H,15,17)
InChIKeyIELJVMJKIIOBPW-UHFFFAOYSA-N
MW320.77 g/mol
LogP1.55
Rot. Bonds6

About 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-prop-2-enylacetamide

2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-prop-2-enylacetamide (PubChem CID 2217799) has the molecular formula C12H14ClFN2O3S and a molecular weight of 320.77 g/mol. Its IUPAC name is 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-prop-2-enylacetamide.

Molecular Properties

Compound Name2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-prop-2-enylacetamide
PubChem CID2217799
Molecular FormulaC12H14ClFN2O3S
Molecular Weight320.77 g/mol
Exact Mass320.04
IUPAC Name2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-prop-2-enylacetamide
SMILESC=CCNC(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C12H14ClFN2O3S/c1-3-6-15-12(17)8-16(20(2,18)19)9-4-5-11(14)10(13)7-9/h3-5,7H,1,6,8H2,2H3,(H,15,17)
InChIKeyIELJVMJKIIOBPW-UHFFFAOYSA-N
XLogP1.55
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.77
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-prop-2-enylacetamide 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-4-fluoro-N-methylsulfonylanilino)-N-prop-2-enylacetamide?
The IUPAC name of 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-prop-2-enylacetamide (CID 2217799) is 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-prop-2-enylacetamide.
What is the SMILES notation for 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-prop-2-enylacetamide?
The canonical SMILES for 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-prop-2-enylacetamide is C=CCNC(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O.
What is the InChIKey of 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-prop-2-enylacetamide?
The InChIKey is IELJVMJKIIOBPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFN2O3S/c1-3-6-15-12(17)8-16(20(2,18)19)9-4-5-11(14)10(13)7-9/h3-5,7H,1,6,8H2,2H3,(H,15,17).
What are the key properties of 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-prop-2-enylacetamide?
2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-prop-2-enylacetamide has a molecular weight of 320.77 g/mol, XLogP of 1.55, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-prop-2-enylacetamide is sourced from PubChem (CID 2217799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).