4-(2,2-dimethylpropanoyl)benzenesulfonamide;4-sulfamoylbenzoic acid

C18H22N2O7S2 — CID 159148470

IUPAC4-(2,2-dimethylpropanoyl)benzenesulfonamide;4-sulfamoylbenzoic acid
SMILESCC(C)(C)C(=O)c1ccc(S(N)(=O)=O)cc1.NS(=O)(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C11H15NO3S.C7H7NO4S/c1-11(2,3)10(13)8-4-6-9(7-5-8)16(12,14)15;8-13(11,12)6-3-1-5(2-4-6)7(9)10/h4-7H,1-3H3,(H2,12,14,15);1-4H,(H,9,10)(H2,8,11,12)
InChIKeyKIZBUWFXOOGUEO-UHFFFAOYSA-N
MW442.52 g/mol
LogP1.60
Rot. Bonds4

About 4-(2,2-dimethylpropanoyl)benzenesulfonamide;4-sulfamoylbenzoic acid

4-(2,2-dimethylpropanoyl)benzenesulfonamide;4-sulfamoylbenzoic acid (PubChem CID 159148470) has the molecular formula C18H22N2O7S2 and a molecular weight of 442.52 g/mol. Its IUPAC name is 4-(2,2-dimethylpropanoyl)benzenesulfonamide;4-sulfamoylbenzoic acid.

Molecular Properties

Compound Name4-(2,2-dimethylpropanoyl)benzenesulfonamide;4-sulfamoylbenzoic acid
PubChem CID159148470
Molecular FormulaC18H22N2O7S2
Molecular Weight442.52 g/mol
Exact Mass442.09
IUPAC Name4-(2,2-dimethylpropanoyl)benzenesulfonamide;4-sulfamoylbenzoic acid
SMILESCC(C)(C)C(=O)c1ccc(S(N)(=O)=O)cc1.NS(=O)(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C11H15NO3S.C7H7NO4S/c1-11(2,3)10(13)8-4-6-9(7-5-8)16(12,14)15;8-13(11,12)6-3-1-5(2-4-6)7(9)10/h4-7H,1-3H3,(H2,12,14,15);1-4H,(H,9,10)(H2,8,11,12)
InChIKeyKIZBUWFXOOGUEO-UHFFFAOYSA-N
XLogP1.60
TPSA174.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2,2-dimethylpropanoyl)benzenesulfonamide
CID 58728640
4-[[4-(4-sulfamoylphenyl)phenyl]methyl]benzoic acid
CID 122194782
4-(N-(4-sulfamoylphenyl)anilino)benzoic acid
CID 174477700
pyridine-4-carboxamide;4-sulfamoylbenzoic acid
CID 139186564
4-sulfamoylbenzoyl iodide
CID 88945846
4-benzoylbenzenesulfonamide
CID 70209200
potassium 4-sulfamoylbenzoate
CID 23684074
4-propanoylbenzenesulfonamide
CID 70209431
N,N-dimethyl-4-sulfamoylbenzamide
CID 10353728
4-acetylbenzenesulfonamide;2-oxo-2-(4-sulfamoylphenyl)acetic acid
CID 161079188
3-(4-sulfamoylphenyl)but-2-enoic acid
CID 67877813
lithium 4-carboxybenzenesulfonate
CID 175581947

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylpropanoyl)benzenesulfonamide;4-sulfamoylbenzoic acid?
The IUPAC name of 4-(2,2-dimethylpropanoyl)benzenesulfonamide;4-sulfamoylbenzoic acid (CID 159148470) is 4-(2,2-dimethylpropanoyl)benzenesulfonamide;4-sulfamoylbenzoic acid.
What is the SMILES notation for 4-(2,2-dimethylpropanoyl)benzenesulfonamide;4-sulfamoylbenzoic acid?
The canonical SMILES for 4-(2,2-dimethylpropanoyl)benzenesulfonamide;4-sulfamoylbenzoic acid is CC(C)(C)C(=O)c1ccc(S(N)(=O)=O)cc1.NS(=O)(=O)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(2,2-dimethylpropanoyl)benzenesulfonamide;4-sulfamoylbenzoic acid?
The InChIKey is KIZBUWFXOOGUEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3S.C7H7NO4S/c1-11(2,3)10(13)8-4-6-9(7-5-8)16(12,14)15;8-13(11,12)6-3-1-5(2-4-6)7(9)10/h4-7H,1-3H3,(H2,12,14,15);1-4H,(H,9,10)(H2,8,11,12).
What are the key properties of 4-(2,2-dimethylpropanoyl)benzenesulfonamide;4-sulfamoylbenzoic acid?
4-(2,2-dimethylpropanoyl)benzenesulfonamide;4-sulfamoylbenzoic acid has a molecular weight of 442.52 g/mol, XLogP of 1.60, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylpropanoyl)benzenesulfonamide;4-sulfamoylbenzoic acid is sourced from PubChem (CID 159148470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).