4-(3,4-dichlorophenyl)-2-(methanesulfonamido)-4-oxobutanoic acid

C11H11Cl2NO5S — CID 22012675

IUPAC4-(3,4-dichlorophenyl)-2-(methanesulfonamido)-4-oxobutanoic acid
SMILESCS(=O)(=O)NC(CC(=O)c1ccc(Cl)c(Cl)c1)C(=O)O
InChIInChI=1S/C11H11Cl2NO5S/c1-20(18,19)14-9(11(16)17)5-10(15)6-2-3-7(12)8(13)4-6/h2-4,9,14H,5H2,1H3,(H,16,17)
InChIKeyWJURXNMOMXNBHC-UHFFFAOYSA-N
MW340.18 g/mol
LogP1.57
Rot. Bonds6

About 4-(3,4-dichlorophenyl)-2-(methanesulfonamido)-4-oxobutanoic acid

4-(3,4-dichlorophenyl)-2-(methanesulfonamido)-4-oxobutanoic acid (PubChem CID 22012675) has the molecular formula C11H11Cl2NO5S and a molecular weight of 340.18 g/mol. Its IUPAC name is 4-(3,4-dichlorophenyl)-2-(methanesulfonamido)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(3,4-dichlorophenyl)-2-(methanesulfonamido)-4-oxobutanoic acid
PubChem CID22012675
Molecular FormulaC11H11Cl2NO5S
Molecular Weight340.18 g/mol
Exact Mass338.97
IUPAC Name4-(3,4-dichlorophenyl)-2-(methanesulfonamido)-4-oxobutanoic acid
SMILESCS(=O)(=O)NC(CC(=O)c1ccc(Cl)c(Cl)c1)C(=O)O
InChIInChI=1S/C11H11Cl2NO5S/c1-20(18,19)14-9(11(16)17)5-10(15)6-2-3-7(12)8(13)4-6/h2-4,9,14H,5H2,1H3,(H,16,17)
InChIKeyWJURXNMOMXNBHC-UHFFFAOYSA-N
XLogP1.57
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.18
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dichlorophenyl)-2-(methanesulfonamido)-4-oxobutanoic acid?
The IUPAC name of 4-(3,4-dichlorophenyl)-2-(methanesulfonamido)-4-oxobutanoic acid (CID 22012675) is 4-(3,4-dichlorophenyl)-2-(methanesulfonamido)-4-oxobutanoic acid.
What is the SMILES notation for 4-(3,4-dichlorophenyl)-2-(methanesulfonamido)-4-oxobutanoic acid?
The canonical SMILES for 4-(3,4-dichlorophenyl)-2-(methanesulfonamido)-4-oxobutanoic acid is CS(=O)(=O)NC(CC(=O)c1ccc(Cl)c(Cl)c1)C(=O)O.
What is the InChIKey of 4-(3,4-dichlorophenyl)-2-(methanesulfonamido)-4-oxobutanoic acid?
The InChIKey is WJURXNMOMXNBHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl2NO5S/c1-20(18,19)14-9(11(16)17)5-10(15)6-2-3-7(12)8(13)4-6/h2-4,9,14H,5H2,1H3,(H,16,17).
What are the key properties of 4-(3,4-dichlorophenyl)-2-(methanesulfonamido)-4-oxobutanoic acid?
4-(3,4-dichlorophenyl)-2-(methanesulfonamido)-4-oxobutanoic acid has a molecular weight of 340.18 g/mol, XLogP of 1.57, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dichlorophenyl)-2-(methanesulfonamido)-4-oxobutanoic acid is sourced from PubChem (CID 22012675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).