2-(N-(4-chlorophenyl)sulfonyl-3-prop-2-enoxyanilino)acetyl chloride

C17H15Cl2NO4S — CID 50894360

IUPAC2-(N-(4-chlorophenyl)sulfonyl-3-prop-2-enoxyanilino)acetyl chloride
SMILESC=CCOc1cccc(N(CC(=O)Cl)S(=O)(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C17H15Cl2NO4S/c1-2-10-24-15-5-3-4-14(11-15)20(12-17(19)21)25(22,23)16-8-6-13(18)7-9-16/h2-9,11H,1,10,12H2
InChIKeyWENYHBUICDOOPR-UHFFFAOYSA-N
MW400.28 g/mol
LogP3.87
Rot. Bonds8

About 2-(N-(4-chlorophenyl)sulfonyl-3-prop-2-enoxyanilino)acetyl chloride

2-(N-(4-chlorophenyl)sulfonyl-3-prop-2-enoxyanilino)acetyl chloride (PubChem CID 50894360) has the molecular formula C17H15Cl2NO4S and a molecular weight of 400.28 g/mol. Its IUPAC name is 2-(N-(4-chlorophenyl)sulfonyl-3-prop-2-enoxyanilino)acetyl chloride.

Molecular Properties

Compound Name2-(N-(4-chlorophenyl)sulfonyl-3-prop-2-enoxyanilino)acetyl chloride
PubChem CID50894360
Molecular FormulaC17H15Cl2NO4S
Molecular Weight400.28 g/mol
Exact Mass399.01
IUPAC Name2-(N-(4-chlorophenyl)sulfonyl-3-prop-2-enoxyanilino)acetyl chloride
SMILESC=CCOc1cccc(N(CC(=O)Cl)S(=O)(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C17H15Cl2NO4S/c1-2-10-24-15-5-3-4-14(11-15)20(12-17(19)21)25(22,23)16-8-6-13(18)7-9-16/h2-9,11H,1,10,12H2
InChIKeyWENYHBUICDOOPR-UHFFFAOYSA-N
XLogP3.87
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.28
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[N-(benzenesulfonyl)-3-prop-2-enoxyanilino]acetic acid
CID 50894797
2-(N-(4-fluorophenyl)sulfonyl-3-prop-2-enoxyanilino)acetamide
CID 50894708
4-fluoro-N-(2-hydrazinyl-2-oxoethyl)-N-(3-prop-2-enoxyphenyl)benzenesulfonamide
CID 50894740
methyl 2-(N-(4-methylphenyl)sulfonyl-3-prop-2-enoxyanilino)acetate
CID 50894425
propan-2-yl 2-(N-(3,4-dichlorophenyl)sulfonyl-3-prop-2-enoxyanilino)acetate
CID 50894532
methyl 2-(N-(2,5-dichlorophenyl)sulfonyl-3-prop-2-enoxyanilino)acetate
CID 50894710
3-(N-(4-bromophenyl)sulfonyl-3-prop-2-enoxyanilino)propanoic acid
CID 50894770
2-(N-(3-nitrophenyl)sulfonyl-3-prop-2-enoxyanilino)acetic acid
CID 50894463
2-(N-(3-nitrophenyl)sulfonyl-3-prop-2-enoxyanilino)acetamide
CID 50894530
2-(4-fluoro-N-(4-fluorophenyl)sulfonylanilino)-N-(3-prop-2-enoxyphenyl)acetamide
CID 30275896
2-(3-bromo-N-(4-bromophenyl)sulfonylanilino)acetyl chloride
CID 50890911
2-(N-(4-chlorophenyl)sulfonyl-3-fluoroanilino)acetic acid
CID 50890513

Frequently Asked Questions

What is the IUPAC name of 2-(N-(4-chlorophenyl)sulfonyl-3-prop-2-enoxyanilino)acetyl chloride?
The IUPAC name of 2-(N-(4-chlorophenyl)sulfonyl-3-prop-2-enoxyanilino)acetyl chloride (CID 50894360) is 2-(N-(4-chlorophenyl)sulfonyl-3-prop-2-enoxyanilino)acetyl chloride.
What is the SMILES notation for 2-(N-(4-chlorophenyl)sulfonyl-3-prop-2-enoxyanilino)acetyl chloride?
The canonical SMILES for 2-(N-(4-chlorophenyl)sulfonyl-3-prop-2-enoxyanilino)acetyl chloride is C=CCOc1cccc(N(CC(=O)Cl)S(=O)(=O)c2ccc(Cl)cc2)c1.
What is the InChIKey of 2-(N-(4-chlorophenyl)sulfonyl-3-prop-2-enoxyanilino)acetyl chloride?
The InChIKey is WENYHBUICDOOPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2NO4S/c1-2-10-24-15-5-3-4-14(11-15)20(12-17(19)21)25(22,23)16-8-6-13(18)7-9-16/h2-9,11H,1,10,12H2.
What are the key properties of 2-(N-(4-chlorophenyl)sulfonyl-3-prop-2-enoxyanilino)acetyl chloride?
2-(N-(4-chlorophenyl)sulfonyl-3-prop-2-enoxyanilino)acetyl chloride has a molecular weight of 400.28 g/mol, XLogP of 3.87, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(4-chlorophenyl)sulfonyl-3-prop-2-enoxyanilino)acetyl chloride is sourced from PubChem (CID 50894360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).