4-[4-chloro-3-(propan-2-ylsulfamoyl)phenyl]-4-oxobutanoic acid

C13H16ClNO5S — CID 69466886

IUPAC4-[4-chloro-3-(propan-2-ylsulfamoyl)phenyl]-4-oxobutanoic acid
SMILESCC(C)NS(=O)(=O)c1cc(C(=O)CCC(=O)O)ccc1Cl
InChIInChI=1S/C13H16ClNO5S/c1-8(2)15-21(19,20)12-7-9(3-4-10(12)14)11(16)5-6-13(17)18/h3-4,7-8,15H,5-6H2,1-2H3,(H,17,18)
InChIKeyDWZIQQIUNYDPMC-UHFFFAOYSA-N
MW333.79 g/mol
LogP2.07
Rot. Bonds7

About 4-[4-chloro-3-(propan-2-ylsulfamoyl)phenyl]-4-oxobutanoic acid

4-[4-chloro-3-(propan-2-ylsulfamoyl)phenyl]-4-oxobutanoic acid (PubChem CID 69466886) has the molecular formula C13H16ClNO5S and a molecular weight of 333.79 g/mol. Its IUPAC name is 4-[4-chloro-3-(propan-2-ylsulfamoyl)phenyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-chloro-3-(propan-2-ylsulfamoyl)phenyl]-4-oxobutanoic acid
PubChem CID69466886
Molecular FormulaC13H16ClNO5S
Molecular Weight333.79 g/mol
Exact Mass333.04
IUPAC Name4-[4-chloro-3-(propan-2-ylsulfamoyl)phenyl]-4-oxobutanoic acid
SMILESCC(C)NS(=O)(=O)c1cc(C(=O)CCC(=O)O)ccc1Cl
InChIInChI=1S/C13H16ClNO5S/c1-8(2)15-21(19,20)12-7-9(3-4-10(12)14)11(16)5-6-13(17)18/h3-4,7-8,15H,5-6H2,1-2H3,(H,17,18)
InChIKeyDWZIQQIUNYDPMC-UHFFFAOYSA-N
XLogP2.07
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.79
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-chloro-3-(cyclohexylsulfamoyl)phenyl]-4-oxobutanoic acid
CID 23329158
4-[4-chloro-3-(cycloheptylsulfamoyl)phenyl]-4-oxobutanoic acid
CID 69468983
3-[[(1R,2S)-1-carboxy-2-hydroxypropyl]sulfamoyl]-4-chlorobenzoic acid
CID 7745996
4-chloro-3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]sulfamoyl]benzoic acid
CID 79254529
2-chloro-5-(2-chloroacetyl)-N-(1-phenylethyl)benzenesulfonamide
CID 86735248
3-(2-carboxyethylsulfamoyl)-4-chlorobenzoic acid
CID 2100657
4-chloro-3-[(1-ethoxy-1-oxopropan-2-yl)sulfamoyl]benzoic acid
CID 61498814
4-chloro-3-[[(2S)-1-hydroxybutan-2-yl]sulfamoyl]benzoic acid
CID 107216345
methyl 4-(4-chloro-3-sulfamoylphenyl)-4-oxobutanoate
CID 23329129
3-[[(1R,2R)-1-carboxylato-2-methylbutyl]sulfamoyl]-4-chlorobenzoate
CID 2327733
5-acetyl-2-methyl-N-propan-2-ylbenzenesulfonamide
CID 39357441
4-[4-chloro-3-[(2-chlorophenyl)methylsulfamoyl]phenyl]-N-methyl-4-oxobutanamide
CID 70567884

Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-3-(propan-2-ylsulfamoyl)phenyl]-4-oxobutanoic acid?
The IUPAC name of 4-[4-chloro-3-(propan-2-ylsulfamoyl)phenyl]-4-oxobutanoic acid (CID 69466886) is 4-[4-chloro-3-(propan-2-ylsulfamoyl)phenyl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-chloro-3-(propan-2-ylsulfamoyl)phenyl]-4-oxobutanoic acid?
The canonical SMILES for 4-[4-chloro-3-(propan-2-ylsulfamoyl)phenyl]-4-oxobutanoic acid is CC(C)NS(=O)(=O)c1cc(C(=O)CCC(=O)O)ccc1Cl.
What is the InChIKey of 4-[4-chloro-3-(propan-2-ylsulfamoyl)phenyl]-4-oxobutanoic acid?
The InChIKey is DWZIQQIUNYDPMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO5S/c1-8(2)15-21(19,20)12-7-9(3-4-10(12)14)11(16)5-6-13(17)18/h3-4,7-8,15H,5-6H2,1-2H3,(H,17,18).
What are the key properties of 4-[4-chloro-3-(propan-2-ylsulfamoyl)phenyl]-4-oxobutanoic acid?
4-[4-chloro-3-(propan-2-ylsulfamoyl)phenyl]-4-oxobutanoic acid has a molecular weight of 333.79 g/mol, XLogP of 2.07, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-3-(propan-2-ylsulfamoyl)phenyl]-4-oxobutanoic acid is sourced from PubChem (CID 69466886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).