4-(2-acetyl-3-oxobut-1-enyl)-2-chlorobenzenesulfonamide

C12H12ClNO4S — CID 11957793

IUPAC4-(2-acetyl-3-oxobut-1-enyl)-2-chlorobenzenesulfonamide
SMILESCC(=O)C(=Cc1ccc(S(N)(=O)=O)c(Cl)c1)C(C)=O
InChIInChI=1S/C12H12ClNO4S/c1-7(15)10(8(2)16)5-9-3-4-12(11(13)6-9)19(14,17)18/h3-6H,1-2H3,(H2,14,17,18)
InChIKeyTZIVXIPGAMYPPZ-UHFFFAOYSA-N
MW301.75 g/mol
LogP1.55
Rot. Bonds4

About 4-(2-acetyl-3-oxobut-1-enyl)-2-chlorobenzenesulfonamide

4-(2-acetyl-3-oxobut-1-enyl)-2-chlorobenzenesulfonamide (PubChem CID 11957793) has the molecular formula C12H12ClNO4S and a molecular weight of 301.75 g/mol. Its IUPAC name is 4-(2-acetyl-3-oxobut-1-enyl)-2-chlorobenzenesulfonamide.

Molecular Properties

Compound Name4-(2-acetyl-3-oxobut-1-enyl)-2-chlorobenzenesulfonamide
PubChem CID11957793
Molecular FormulaC12H12ClNO4S
Molecular Weight301.75 g/mol
Exact Mass301.02
IUPAC Name4-(2-acetyl-3-oxobut-1-enyl)-2-chlorobenzenesulfonamide
SMILESCC(=O)C(=Cc1ccc(S(N)(=O)=O)c(Cl)c1)C(C)=O
InChIInChI=1S/C12H12ClNO4S/c1-7(15)10(8(2)16)5-9-3-4-12(11(13)6-9)19(14,17)18/h3-6H,1-2H3,(H2,14,17,18)
InChIKeyTZIVXIPGAMYPPZ-UHFFFAOYSA-N
XLogP1.55
TPSA94.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.75
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-acetyl-3-oxobut-1-enyl)-2-chlorobenzenesulfonamide?
The IUPAC name of 4-(2-acetyl-3-oxobut-1-enyl)-2-chlorobenzenesulfonamide (CID 11957793) is 4-(2-acetyl-3-oxobut-1-enyl)-2-chlorobenzenesulfonamide.
What is the SMILES notation for 4-(2-acetyl-3-oxobut-1-enyl)-2-chlorobenzenesulfonamide?
The canonical SMILES for 4-(2-acetyl-3-oxobut-1-enyl)-2-chlorobenzenesulfonamide is CC(=O)C(=Cc1ccc(S(N)(=O)=O)c(Cl)c1)C(C)=O.
What is the InChIKey of 4-(2-acetyl-3-oxobut-1-enyl)-2-chlorobenzenesulfonamide?
The InChIKey is TZIVXIPGAMYPPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO4S/c1-7(15)10(8(2)16)5-9-3-4-12(11(13)6-9)19(14,17)18/h3-6H,1-2H3,(H2,14,17,18).
What are the key properties of 4-(2-acetyl-3-oxobut-1-enyl)-2-chlorobenzenesulfonamide?
4-(2-acetyl-3-oxobut-1-enyl)-2-chlorobenzenesulfonamide has a molecular weight of 301.75 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-acetyl-3-oxobut-1-enyl)-2-chlorobenzenesulfonamide is sourced from PubChem (CID 11957793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).