3-[4-[(2-formylphenyl)sulfamoyl]phenyl]-2,2-dimethylpropanoic acid

C18H19NO5S — CID 174843363

IUPAC3-[4-[(2-formylphenyl)sulfamoyl]phenyl]-2,2-dimethylpropanoic acid
SMILESCC(C)(Cc1ccc(S(=O)(=O)Nc2ccccc2C=O)cc1)C(=O)O
InChIInChI=1S/C18H19NO5S/c1-18(2,17(21)22)11-13-7-9-15(10-8-13)25(23,24)19-16-6-4-3-5-14(16)12-20/h3-10,12,19H,11H2,1-2H3,(H,21,22)
InChIKeyQESFZSKCGMFJAB-UHFFFAOYSA-N
MW361.42 g/mol
LogP2.95
Rot. Bonds7

About 3-[4-[(2-formylphenyl)sulfamoyl]phenyl]-2,2-dimethylpropanoic acid

3-[4-[(2-formylphenyl)sulfamoyl]phenyl]-2,2-dimethylpropanoic acid (PubChem CID 174843363) has the molecular formula C18H19NO5S and a molecular weight of 361.42 g/mol. Its IUPAC name is 3-[4-[(2-formylphenyl)sulfamoyl]phenyl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[4-[(2-formylphenyl)sulfamoyl]phenyl]-2,2-dimethylpropanoic acid
PubChem CID174843363
Molecular FormulaC18H19NO5S
Molecular Weight361.42 g/mol
Exact Mass361.10
IUPAC Name3-[4-[(2-formylphenyl)sulfamoyl]phenyl]-2,2-dimethylpropanoic acid
SMILESCC(C)(Cc1ccc(S(=O)(=O)Nc2ccccc2C=O)cc1)C(=O)O
InChIInChI=1S/C18H19NO5S/c1-18(2,17(21)22)11-13-7-9-15(10-8-13)25(23,24)19-16-6-4-3-5-14(16)12-20/h3-10,12,19H,11H2,1-2H3,(H,21,22)
InChIKeyQESFZSKCGMFJAB-UHFFFAOYSA-N
XLogP2.95
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3-[4-[[2-(N-hydroxy-C-methylcarbonimidoyl)phenyl]sulfamoyl]phenyl]-2,2-dimethylpropanoic acid
CID 174762874
3-[4-[(2-butanoylphenyl)sulfamoyl]phenyl]-2,2-dimethylpropanoic acid
CID 174843330
N-(2-formylphenyl)-4-(trifluoromethyl)benzenesulfonamide
CID 22185560
N-[3-[(2-formylphenyl)sulfamoyl]phenyl]acetamide
CID 175447480
3-[2-(benzenesulfonamido)phenyl]prop-2-enoic acid
CID 70280220
N-(2-formylphenyl)-3,5-bis(trifluoromethyl)benzenesulfonamide
CID 46918837
[4-[[2-[(E)-hydroxyiminomethyl]phenyl]sulfamoyl]phenyl] 2,2-dimethylpropanoate
CID 118010067
4-methyl-N-[2-[[4-[[[2-[(4-methylphenyl)sulfonylamino]phenyl]methylideneamino]methyl]phenyl]methyliminomethyl]phenyl]benzenesulfonamide
CID 102386798
N-(2-benzoylphenyl)-4-tert-butylbenzenesulfonamide
CID 10883729
N-(2-formylphenyl)-2-nitrobenzenesulfonamide
CID 86621161
4-amino-N-[2-[2-[[2-[(4-aminophenyl)sulfonylamino]phenyl]methylideneamino]ethyliminomethyl]phenyl]benzenesulfonamide
CID 101033192
N-(benzenesulfonyl)-2,2-dimethyl-4-oxobutanamide
CID 91092490

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-formylphenyl)sulfamoyl]phenyl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[4-[(2-formylphenyl)sulfamoyl]phenyl]-2,2-dimethylpropanoic acid (CID 174843363) is 3-[4-[(2-formylphenyl)sulfamoyl]phenyl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[4-[(2-formylphenyl)sulfamoyl]phenyl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[4-[(2-formylphenyl)sulfamoyl]phenyl]-2,2-dimethylpropanoic acid is CC(C)(Cc1ccc(S(=O)(=O)Nc2ccccc2C=O)cc1)C(=O)O.
What is the InChIKey of 3-[4-[(2-formylphenyl)sulfamoyl]phenyl]-2,2-dimethylpropanoic acid?
The InChIKey is QESFZSKCGMFJAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO5S/c1-18(2,17(21)22)11-13-7-9-15(10-8-13)25(23,24)19-16-6-4-3-5-14(16)12-20/h3-10,12,19H,11H2,1-2H3,(H,21,22).
What are the key properties of 3-[4-[(2-formylphenyl)sulfamoyl]phenyl]-2,2-dimethylpropanoic acid?
3-[4-[(2-formylphenyl)sulfamoyl]phenyl]-2,2-dimethylpropanoic acid has a molecular weight of 361.42 g/mol, XLogP of 2.95, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-formylphenyl)sulfamoyl]phenyl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 174843363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).