4-(3,3-dimethylbutan-2-ylsulfamoyl)benzoic acid

C13H19NO4S — CID 104827566

IUPAC4-(3,3-dimethylbutan-2-ylsulfamoyl)benzoic acid
SMILESCC(NS(=O)(=O)c1ccc(C(=O)O)cc1)C(C)(C)C
InChIInChI=1S/C13H19NO4S/c1-9(13(2,3)4)14-19(17,18)11-7-5-10(6-8-11)12(15)16/h5-9,14H,1-4H3,(H,15,16)
InChIKeyFDJDCWPJPRDKAA-UHFFFAOYSA-N
MW285.37 g/mol
LogP2.10
Rot. Bonds4

About 4-(3,3-dimethylbutan-2-ylsulfamoyl)benzoic acid

4-(3,3-dimethylbutan-2-ylsulfamoyl)benzoic acid (PubChem CID 104827566) has the molecular formula C13H19NO4S and a molecular weight of 285.37 g/mol. Its IUPAC name is 4-(3,3-dimethylbutan-2-ylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name4-(3,3-dimethylbutan-2-ylsulfamoyl)benzoic acid
PubChem CID104827566
Molecular FormulaC13H19NO4S
Molecular Weight285.37 g/mol
Exact Mass285.10
IUPAC Name4-(3,3-dimethylbutan-2-ylsulfamoyl)benzoic acid
SMILESCC(NS(=O)(=O)c1ccc(C(=O)O)cc1)C(C)(C)C
InChIInChI=1S/C13H19NO4S/c1-9(13(2,3)4)14-19(17,18)11-7-5-10(6-8-11)12(15)16/h5-9,14H,1-4H3,(H,15,16)
InChIKeyFDJDCWPJPRDKAA-UHFFFAOYSA-N
XLogP2.10
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-methylbutan-2-ylsulfamoyl)benzoic acid
CID 21307132
N-[(2R)-3,3-dimethylbutan-2-yl]-4-methylbenzenesulfonamide
CID 11637441
5-(3,3-dimethylbutan-2-ylsulfamoyl)-2-hydroxybenzoic acid
CID 104827574
2-[4-(3,3-dimethylbutan-2-ylsulfamoyl)phenoxy]acetic acid
CID 104827593
4-(pentan-2-ylsulfamoyl)benzoic acid
CID 18073108
4-(2-methylpropylsulfamoyl)benzoic acid
CID 611819
4-(heptan-2-ylsulfamoyl)benzoic acid
CID 43420676
4-(2-methylpropanoyl)-N-propan-2-ylbenzenesulfonamide
CID 82164855
(2R)-2-[(4-acetylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 29050959
4-(dicyclopropylmethylsulfamoyl)benzoic acid
CID 60715455
3,5-dichloro-N-(3,3-dimethylbutan-2-yl)benzenesulfonamide
CID 25042571
(2S)-2-[(4-acetylphenyl)sulfonylamino]propanoic acid
CID 2080939

Frequently Asked Questions

What is the IUPAC name of 4-(3,3-dimethylbutan-2-ylsulfamoyl)benzoic acid?
The IUPAC name of 4-(3,3-dimethylbutan-2-ylsulfamoyl)benzoic acid (CID 104827566) is 4-(3,3-dimethylbutan-2-ylsulfamoyl)benzoic acid.
What is the SMILES notation for 4-(3,3-dimethylbutan-2-ylsulfamoyl)benzoic acid?
The canonical SMILES for 4-(3,3-dimethylbutan-2-ylsulfamoyl)benzoic acid is CC(NS(=O)(=O)c1ccc(C(=O)O)cc1)C(C)(C)C.
What is the InChIKey of 4-(3,3-dimethylbutan-2-ylsulfamoyl)benzoic acid?
The InChIKey is FDJDCWPJPRDKAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S/c1-9(13(2,3)4)14-19(17,18)11-7-5-10(6-8-11)12(15)16/h5-9,14H,1-4H3,(H,15,16).
What are the key properties of 4-(3,3-dimethylbutan-2-ylsulfamoyl)benzoic acid?
4-(3,3-dimethylbutan-2-ylsulfamoyl)benzoic acid has a molecular weight of 285.37 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-dimethylbutan-2-ylsulfamoyl)benzoic acid is sourced from PubChem (CID 104827566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).