3-[4-(2,2-dimethylbutylsulfamoyl)phenyl]propanoic acid

C15H23NO4S — CID 103460294

IUPAC3-[4-(2,2-dimethylbutylsulfamoyl)phenyl]propanoic acid
SMILESCCC(C)(C)CNS(=O)(=O)c1ccc(CCC(=O)O)cc1
InChIInChI=1S/C15H23NO4S/c1-4-15(2,3)11-16-21(19,20)13-8-5-12(6-9-13)7-10-14(17)18/h5-6,8-9,16H,4,7,10-11H2,1-3H3,(H,17,18)
InChIKeyLKCACJDKONRINI-UHFFFAOYSA-N
MW313.42 g/mol
LogP2.42
Rot. Bonds8

About 3-[4-(2,2-dimethylbutylsulfamoyl)phenyl]propanoic acid

3-[4-(2,2-dimethylbutylsulfamoyl)phenyl]propanoic acid (PubChem CID 103460294) has the molecular formula C15H23NO4S and a molecular weight of 313.42 g/mol. Its IUPAC name is 3-[4-(2,2-dimethylbutylsulfamoyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-(2,2-dimethylbutylsulfamoyl)phenyl]propanoic acid
PubChem CID103460294
Molecular FormulaC15H23NO4S
Molecular Weight313.42 g/mol
Exact Mass313.13
IUPAC Name3-[4-(2,2-dimethylbutylsulfamoyl)phenyl]propanoic acid
SMILESCCC(C)(C)CNS(=O)(=O)c1ccc(CCC(=O)O)cc1
InChIInChI=1S/C15H23NO4S/c1-4-15(2,3)11-16-21(19,20)13-8-5-12(6-9-13)7-10-14(17)18/h5-6,8-9,16H,4,7,10-11H2,1-3H3,(H,17,18)
InChIKeyLKCACJDKONRINI-UHFFFAOYSA-N
XLogP2.42
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(E)-3-[4-(2,2-dimethylbutylsulfamoyl)phenyl]prop-2-enoic acid
CID 103460325
3-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]propanoic acid
CID 19388113
N-(2-hydroxy-2-methylbutyl)-4-propylbenzenesulfonamide
CID 65112900
3-(4-propylsulfonylphenyl)propanoic acid
CID 43140837
3-[4-(2-methoxypropylsulfamoyl)phenyl]propanoic acid
CID 102695591
N-(2,2-dimethylpropyl)-3-[4-(2-phenylethylsulfamoyl)phenyl]propanamide
CID 100796411
2-[4-[(2-fluoro-2-methylpropyl)sulfamoyl]phenyl]acetic acid
CID 146137544
N-(2,2-dimethylbutyl)-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide
CID 103464025
N-[3-(dimethylamino)-2,2-dimethylpropyl]-4-(2-hydroxyethyl)benzenesulfonamide
CID 107442691
4-butyl-N-[3-(dimethylamino)-2,2-dimethylpropyl]benzenesulfonamide
CID 3695989
3-[4-[(4-acetamidophenyl)sulfonylamino]phenyl]propanoic acid
CID 17341594
3-[4-(2-pyrrolidin-1-ylethylsulfamoyl)phenyl]propanoic acid
CID 45425049

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,2-dimethylbutylsulfamoyl)phenyl]propanoic acid?
The IUPAC name of 3-[4-(2,2-dimethylbutylsulfamoyl)phenyl]propanoic acid (CID 103460294) is 3-[4-(2,2-dimethylbutylsulfamoyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[4-(2,2-dimethylbutylsulfamoyl)phenyl]propanoic acid?
The canonical SMILES for 3-[4-(2,2-dimethylbutylsulfamoyl)phenyl]propanoic acid is CCC(C)(C)CNS(=O)(=O)c1ccc(CCC(=O)O)cc1.
What is the InChIKey of 3-[4-(2,2-dimethylbutylsulfamoyl)phenyl]propanoic acid?
The InChIKey is LKCACJDKONRINI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4S/c1-4-15(2,3)11-16-21(19,20)13-8-5-12(6-9-13)7-10-14(17)18/h5-6,8-9,16H,4,7,10-11H2,1-3H3,(H,17,18).
What are the key properties of 3-[4-(2,2-dimethylbutylsulfamoyl)phenyl]propanoic acid?
3-[4-(2,2-dimethylbutylsulfamoyl)phenyl]propanoic acid has a molecular weight of 313.42 g/mol, XLogP of 2.42, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,2-dimethylbutylsulfamoyl)phenyl]propanoic acid is sourced from PubChem (CID 103460294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).