3-[(4-butan-2-ylphenyl)sulfamoyl]propanoic acid

C13H19NO4S — CID 43704683

IUPAC3-[(4-butan-2-ylphenyl)sulfamoyl]propanoic acid
SMILESCCC(C)c1ccc(NS(=O)(=O)CCC(=O)O)cc1
InChIInChI=1S/C13H19NO4S/c1-3-10(2)11-4-6-12(7-5-11)14-19(17,18)9-8-13(15)16/h4-7,10,14H,3,8-9H2,1-2H3,(H,15,16)
InChIKeyQERLJUONWCLNFK-UHFFFAOYSA-N
MW285.37 g/mol
LogP2.42
Rot. Bonds7

About 3-[(4-butan-2-ylphenyl)sulfamoyl]propanoic acid

3-[(4-butan-2-ylphenyl)sulfamoyl]propanoic acid (PubChem CID 43704683) has the molecular formula C13H19NO4S and a molecular weight of 285.37 g/mol. Its IUPAC name is 3-[(4-butan-2-ylphenyl)sulfamoyl]propanoic acid.

Molecular Properties

Compound Name3-[(4-butan-2-ylphenyl)sulfamoyl]propanoic acid
PubChem CID43704683
Molecular FormulaC13H19NO4S
Molecular Weight285.37 g/mol
Exact Mass285.10
IUPAC Name3-[(4-butan-2-ylphenyl)sulfamoyl]propanoic acid
SMILESCCC(C)c1ccc(NS(=O)(=O)CCC(=O)O)cc1
InChIInChI=1S/C13H19NO4S/c1-3-10(2)11-4-6-12(7-5-11)14-19(17,18)9-8-13(15)16/h4-7,10,14H,3,8-9H2,1-2H3,(H,15,16)
InChIKeyQERLJUONWCLNFK-UHFFFAOYSA-N
XLogP2.42
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-(propylsulfonylamino)phenyl]pentanoic acid
CID 115420755
N-(4-butan-2-ylphenyl)-3-chloropropane-1-sulfonamide
CID 54877159
4-butan-2-yl-N-[4-[(4-butan-2-ylphenyl)sulfonylamino]phenyl]benzenesulfonamide
CID 25042708
3-[[4-(difluoromethoxy)phenyl]sulfamoyl]propanoic acid
CID 43145893
N-(4-butan-2-ylphenyl)-1,1,2,2,2-pentafluoroethanesulfonamide
CID 90250925
3-[[4-(2-amino-2-oxoethyl)phenyl]sulfamoyl]propanoic acid
CID 43714343
butanoic acid;4-butan-2-ylbenzenesulfonic acid;ethane
CID 54128911
N-[4-[(1S)-1-aminoethyl]phenyl]propane-1-sulfonamide
CID 30120117
5-(4-butan-2-ylphenyl)-5-chloropentanoic acid
CID 82367075
4-butan-2-yl-N-[4-(methylsulfamoyl)phenyl]benzenesulfonamide
CID 17388091
3-[(3-chloro-4-propan-2-yloxyphenyl)sulfamoyl]propanoic acid
CID 43715511
2-[4-(propylsulfonylamino)phenyl]acetic acid
CID 16786405

Frequently Asked Questions

What is the IUPAC name of 3-[(4-butan-2-ylphenyl)sulfamoyl]propanoic acid?
The IUPAC name of 3-[(4-butan-2-ylphenyl)sulfamoyl]propanoic acid (CID 43704683) is 3-[(4-butan-2-ylphenyl)sulfamoyl]propanoic acid.
What is the SMILES notation for 3-[(4-butan-2-ylphenyl)sulfamoyl]propanoic acid?
The canonical SMILES for 3-[(4-butan-2-ylphenyl)sulfamoyl]propanoic acid is CCC(C)c1ccc(NS(=O)(=O)CCC(=O)O)cc1.
What is the InChIKey of 3-[(4-butan-2-ylphenyl)sulfamoyl]propanoic acid?
The InChIKey is QERLJUONWCLNFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S/c1-3-10(2)11-4-6-12(7-5-11)14-19(17,18)9-8-13(15)16/h4-7,10,14H,3,8-9H2,1-2H3,(H,15,16).
What are the key properties of 3-[(4-butan-2-ylphenyl)sulfamoyl]propanoic acid?
3-[(4-butan-2-ylphenyl)sulfamoyl]propanoic acid has a molecular weight of 285.37 g/mol, XLogP of 2.42, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-butan-2-ylphenyl)sulfamoyl]propanoic acid is sourced from PubChem (CID 43704683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).