4-[4-(acetylsulfamoyl)anilino]-4-oxobutanoic acid

C12H14N2O6S — CID 19656

IUPAC4-[4-(acetylsulfamoyl)anilino]-4-oxobutanoic acid
SMILESCC(=O)NS(=O)(=O)c1ccc(NC(=O)CCC(=O)O)cc1
InChIInChI=1S/C12H14N2O6S/c1-8(15)14-21(19,20)10-4-2-9(3-5-10)13-11(16)6-7-12(17)18/h2-5H,6-7H2,1H3,(H,13,16)(H,14,15)(H,17,18)
InChIKeyKFTWTNRNXVBUCC-UHFFFAOYSA-N
MW314.32 g/mol
LogP0.31
Rot. Bonds6

About 4-[4-(acetylsulfamoyl)anilino]-4-oxobutanoic acid

4-[4-(acetylsulfamoyl)anilino]-4-oxobutanoic acid (PubChem CID 19656) has the molecular formula C12H14N2O6S and a molecular weight of 314.32 g/mol. Its IUPAC name is 4-[4-(acetylsulfamoyl)anilino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-(acetylsulfamoyl)anilino]-4-oxobutanoic acid
PubChem CID19656
Molecular FormulaC12H14N2O6S
Molecular Weight314.32 g/mol
Exact Mass314.06
IUPAC Name4-[4-(acetylsulfamoyl)anilino]-4-oxobutanoic acid
SMILESCC(=O)NS(=O)(=O)c1ccc(NC(=O)CCC(=O)O)cc1
InChIInChI=1S/C12H14N2O6S/c1-8(15)14-21(19,20)10-4-2-9(3-5-10)13-11(16)6-7-12(17)18/h2-5H,6-7H2,1H3,(H,13,16)(H,14,15)(H,17,18)
InChIKeyKFTWTNRNXVBUCC-UHFFFAOYSA-N
XLogP0.31
TPSA129.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.32
LogP ≤ 50.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N4-Acetylsulfanilamide
CID 8482
Carbamic acid, [[4-(acetylamino)phenyl]sulfonyl]-, methyl ester
CID 607662
Sulfasuccinamide
CID 60582
N-[4-(hydroxysulfamoyl)phenyl]acetamide
CID 283995
Succisulfone
CID 68350
4-(2,5-Dioxo-1-pyrrolidinyl)benzenesulfonamide
CID 79611
2-cyano-N-(4-sulfamoylphenyl)acetamide
CID 2357187
N-(4-sulfamoylphenyl)propanamide
CID 847760
2,2-dimethyl-N-(4-sulfamoylphenyl)propanamide
CID 2725651
Acetamide, N-[4-[(dimethylamino)sulfonyl]phenyl]-
CID 97278
N-(4-sulfamoylphenyl)hexanamide
CID 245904
Propanamide, N-[4-(aminosulfonyl)phenyl]-2-methyl-
CID 3253857

Frequently Asked Questions

What is the IUPAC name of 4-[4-(acetylsulfamoyl)anilino]-4-oxobutanoic acid?
The IUPAC name of 4-[4-(acetylsulfamoyl)anilino]-4-oxobutanoic acid (CID 19656) is 4-[4-(acetylsulfamoyl)anilino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-(acetylsulfamoyl)anilino]-4-oxobutanoic acid?
The canonical SMILES for 4-[4-(acetylsulfamoyl)anilino]-4-oxobutanoic acid is CC(=O)NS(=O)(=O)c1ccc(NC(=O)CCC(=O)O)cc1.
What is the InChIKey of 4-[4-(acetylsulfamoyl)anilino]-4-oxobutanoic acid?
The InChIKey is KFTWTNRNXVBUCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O6S/c1-8(15)14-21(19,20)10-4-2-9(3-5-10)13-11(16)6-7-12(17)18/h2-5H,6-7H2,1H3,(H,13,16)(H,14,15)(H,17,18).
What are the key properties of 4-[4-(acetylsulfamoyl)anilino]-4-oxobutanoic acid?
4-[4-(acetylsulfamoyl)anilino]-4-oxobutanoic acid has a molecular weight of 314.32 g/mol, XLogP of 0.31, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(acetylsulfamoyl)anilino]-4-oxobutanoic acid is sourced from PubChem (CID 19656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).