2-[4-(propan-2-ylsulfamoyl)phenyl]butanoic acid

C13H19NO4S — CID 113428098

IUPAC2-[4-(propan-2-ylsulfamoyl)phenyl]butanoic acid
SMILESCCC(C(=O)O)c1ccc(S(=O)(=O)NC(C)C)cc1
InChIInChI=1S/C13H19NO4S/c1-4-12(13(15)16)10-5-7-11(8-6-10)19(17,18)14-9(2)3/h5-9,12,14H,4H2,1-3H3,(H,15,16)
InChIKeyNAXWICFGAMOYCD-UHFFFAOYSA-N
MW285.37 g/mol
LogP1.95
Rot. Bonds6

About 2-[4-(propan-2-ylsulfamoyl)phenyl]butanoic acid

2-[4-(propan-2-ylsulfamoyl)phenyl]butanoic acid (PubChem CID 113428098) has the molecular formula C13H19NO4S and a molecular weight of 285.37 g/mol. Its IUPAC name is 2-[4-(propan-2-ylsulfamoyl)phenyl]butanoic acid.

Molecular Properties

Compound Name2-[4-(propan-2-ylsulfamoyl)phenyl]butanoic acid
PubChem CID113428098
Molecular FormulaC13H19NO4S
Molecular Weight285.37 g/mol
Exact Mass285.10
IUPAC Name2-[4-(propan-2-ylsulfamoyl)phenyl]butanoic acid
SMILESCCC(C(=O)O)c1ccc(S(=O)(=O)NC(C)C)cc1
InChIInChI=1S/C13H19NO4S/c1-4-12(13(15)16)10-5-7-11(8-6-10)19(17,18)14-9(2)3/h5-9,12,14H,4H2,1-3H3,(H,15,16)
InChIKeyNAXWICFGAMOYCD-UHFFFAOYSA-N
XLogP1.95
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-phenyl-N-[4-(propan-2-ylsulfamoyl)phenyl]butanamide
CID 17147291
(2R)-2-[(4-butan-2-ylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 79009568
2-[4-(difluoromethylsulfonyl)phenyl]butanoic acid
CID 113428088
2-methyl-3-[4-(propan-2-ylsulfamoyl)phenyl]sulfanylpropanoic acid
CID 64914348
(2S)-2-phenyl-N-[4-(propan-2-ylsulfamoyl)phenyl]pentanamide
CID 9219484
4-propanoyl-N-propan-2-ylbenzenesulfonamide
CID 70931286
2-[4-(1-fluoroethyl)phenyl]butanoic acid
CID 175420495
N-butan-2-yl-4-(propan-2-ylsulfamoyl)benzamide
CID 51160695
2-[(4-butan-2-ylphenyl)sulfonylamino]-4-hydroxybutanoic acid
CID 61244774
4-[3-(ethylamino)butan-2-yl]-N-propan-2-ylbenzenesulfonamide
CID 63200044
N-ethyl-4-(2-oxopentan-3-yl)benzenesulfonamide
CID 55218470
2-amino-N-[4-(propan-2-ylsulfamoyl)phenyl]butanamide
CID 61259711

Frequently Asked Questions

What is the IUPAC name of 2-[4-(propan-2-ylsulfamoyl)phenyl]butanoic acid?
The IUPAC name of 2-[4-(propan-2-ylsulfamoyl)phenyl]butanoic acid (CID 113428098) is 2-[4-(propan-2-ylsulfamoyl)phenyl]butanoic acid.
What is the SMILES notation for 2-[4-(propan-2-ylsulfamoyl)phenyl]butanoic acid?
The canonical SMILES for 2-[4-(propan-2-ylsulfamoyl)phenyl]butanoic acid is CCC(C(=O)O)c1ccc(S(=O)(=O)NC(C)C)cc1.
What is the InChIKey of 2-[4-(propan-2-ylsulfamoyl)phenyl]butanoic acid?
The InChIKey is NAXWICFGAMOYCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S/c1-4-12(13(15)16)10-5-7-11(8-6-10)19(17,18)14-9(2)3/h5-9,12,14H,4H2,1-3H3,(H,15,16).
What are the key properties of 2-[4-(propan-2-ylsulfamoyl)phenyl]butanoic acid?
2-[4-(propan-2-ylsulfamoyl)phenyl]butanoic acid has a molecular weight of 285.37 g/mol, XLogP of 1.95, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(propan-2-ylsulfamoyl)phenyl]butanoic acid is sourced from PubChem (CID 113428098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).