(E)-3-[3-chloro-4-(ethylsulfamoyl)phenyl]prop-2-enoic acid

C11H12ClNO4S — CID 94231086

IUPAC(E)-3-[3-chloro-4-(ethylsulfamoyl)phenyl]prop-2-enoic acid
SMILESCCNS(=O)(=O)c1ccc(/C=C/C(=O)O)cc1Cl
InChIInChI=1S/C11H12ClNO4S/c1-2-13-18(16,17)10-5-3-8(7-9(10)12)4-6-11(14)15/h3-7,13H,2H2,1H3,(H,14,15)/b6-4+
InChIKeyAJPMLCPUEGJKAK-GQCTYLIASA-N
MW289.74 g/mol
LogP1.74
Rot. Bonds5

About (E)-3-[3-chloro-4-(ethylsulfamoyl)phenyl]prop-2-enoic acid

(E)-3-[3-chloro-4-(ethylsulfamoyl)phenyl]prop-2-enoic acid (PubChem CID 94231086) has the molecular formula C11H12ClNO4S and a molecular weight of 289.74 g/mol. Its IUPAC name is (E)-3-[3-chloro-4-(ethylsulfamoyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-chloro-4-(ethylsulfamoyl)phenyl]prop-2-enoic acid
PubChem CID94231086
Molecular FormulaC11H12ClNO4S
Molecular Weight289.74 g/mol
Exact Mass289.02
IUPAC Name(E)-3-[3-chloro-4-(ethylsulfamoyl)phenyl]prop-2-enoic acid
SMILESCCNS(=O)(=O)c1ccc(/C=C/C(=O)O)cc1Cl
InChIInChI=1S/C11H12ClNO4S/c1-2-13-18(16,17)10-5-3-8(7-9(10)12)4-6-11(14)15/h3-7,13H,2H2,1H3,(H,14,15)/b6-4+
InChIKeyAJPMLCPUEGJKAK-GQCTYLIASA-N
XLogP1.74
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.74
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-[(2-amino-2-oxoethyl)sulfamoyl]-3-chlorophenyl]prop-2-enoic acid
CID 76906865
3-[3-chloro-4-(3-methylbutylsulfamoyl)phenyl]prop-2-enoic acid
CID 76906900
3-[3-chloro-4-(diethylsulfamoyl)phenyl]prop-2-enoic acid
CID 76907150
(E)-3-[3-chloro-4-(cyclopropylsulfamoyl)phenyl]prop-2-enoic acid
CID 109375268
3-[3-chloro-4-[methyl(propyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 76907917
3-[3-chloro-4-[methyl(propan-2-yl)sulfamoyl]phenyl]prop-2-enoic acid
CID 76907027
3-[3-chloro-4-[cyclopropyl(ethyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 76907900
2-chloro-N-ethyl-4-fluorobenzenesulfonamide
CID 18338331
(E)-3-[4-[benzyl(propan-2-yl)sulfamoyl]-3-chlorophenyl]prop-2-enoic acid
CID 113226952
(E)-3-[4-[2-(dimethylamino)ethylsulfamoyl]-3-fluorophenyl]prop-2-enoic acid
CID 116529793
(E)-3-[3-chloro-4-(diethylamino)phenyl]prop-2-enoic acid
CID 81155438
(E)-3-[3-fluoro-4-[(2-methylcyclopropyl)methylsulfamoyl]phenyl]prop-2-enoic acid
CID 116529925

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-chloro-4-(ethylsulfamoyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-chloro-4-(ethylsulfamoyl)phenyl]prop-2-enoic acid (CID 94231086) is (E)-3-[3-chloro-4-(ethylsulfamoyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-chloro-4-(ethylsulfamoyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-chloro-4-(ethylsulfamoyl)phenyl]prop-2-enoic acid is CCNS(=O)(=O)c1ccc(/C=C/C(=O)O)cc1Cl.
What is the InChIKey of (E)-3-[3-chloro-4-(ethylsulfamoyl)phenyl]prop-2-enoic acid?
The InChIKey is AJPMLCPUEGJKAK-GQCTYLIASA-N. The full InChI is InChI=1S/C11H12ClNO4S/c1-2-13-18(16,17)10-5-3-8(7-9(10)12)4-6-11(14)15/h3-7,13H,2H2,1H3,(H,14,15)/b6-4+.
What are the key properties of (E)-3-[3-chloro-4-(ethylsulfamoyl)phenyl]prop-2-enoic acid?
(E)-3-[3-chloro-4-(ethylsulfamoyl)phenyl]prop-2-enoic acid has a molecular weight of 289.74 g/mol, XLogP of 1.74, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-chloro-4-(ethylsulfamoyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 94231086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).