3-[4-[[2-(N-hydroxy-C-methylcarbonimidoyl)phenyl]sulfamoyl]phenyl]-2,2-dimethylpropanoic acid

C19H22N2O5S — CID 174762874

IUPAC3-[4-[[2-(N-hydroxy-C-methylcarbonimidoyl)phenyl]sulfamoyl]phenyl]-2,2-dimethylpropanoic acid
SMILESCC(=NO)c1ccccc1NS(=O)(=O)c1ccc(CC(C)(C)C(=O)O)cc1
InChIInChI=1S/C19H22N2O5S/c1-13(20-24)16-6-4-5-7-17(16)21-27(25,26)15-10-8-14(9-11-15)12-19(2,3)18(22)23/h4-11,21,24H,12H2,1-3H3,(H,22,23)
InChIKeyJMUKDMDUUXSSON-UHFFFAOYSA-N
MW390.46 g/mol
LogP3.34
Rot. Bonds7

About 3-[4-[[2-(N-hydroxy-C-methylcarbonimidoyl)phenyl]sulfamoyl]phenyl]-2,2-dimethylpropanoic acid

3-[4-[[2-(N-hydroxy-C-methylcarbonimidoyl)phenyl]sulfamoyl]phenyl]-2,2-dimethylpropanoic acid (PubChem CID 174762874) has the molecular formula C19H22N2O5S and a molecular weight of 390.46 g/mol. Its IUPAC name is 3-[4-[[2-(N-hydroxy-C-methylcarbonimidoyl)phenyl]sulfamoyl]phenyl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[4-[[2-(N-hydroxy-C-methylcarbonimidoyl)phenyl]sulfamoyl]phenyl]-2,2-dimethylpropanoic acid
PubChem CID174762874
Molecular FormulaC19H22N2O5S
Molecular Weight390.46 g/mol
Exact Mass390.12
IUPAC Name3-[4-[[2-(N-hydroxy-C-methylcarbonimidoyl)phenyl]sulfamoyl]phenyl]-2,2-dimethylpropanoic acid
SMILESCC(=NO)c1ccccc1NS(=O)(=O)c1ccc(CC(C)(C)C(=O)O)cc1
InChIInChI=1S/C19H22N2O5S/c1-13(20-24)16-6-4-5-7-17(16)21-27(25,26)15-10-8-14(9-11-15)12-19(2,3)18(22)23/h4-11,21,24H,12H2,1-3H3,(H,22,23)
InChIKeyJMUKDMDUUXSSON-UHFFFAOYSA-N
XLogP3.34
TPSA116.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-(N-hydroxy-C-methylcarbonimidoyl)phenyl]sulfamoyl]phenyl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[4-[[2-(N-hydroxy-C-methylcarbonimidoyl)phenyl]sulfamoyl]phenyl]-2,2-dimethylpropanoic acid (CID 174762874) is 3-[4-[[2-(N-hydroxy-C-methylcarbonimidoyl)phenyl]sulfamoyl]phenyl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[4-[[2-(N-hydroxy-C-methylcarbonimidoyl)phenyl]sulfamoyl]phenyl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[4-[[2-(N-hydroxy-C-methylcarbonimidoyl)phenyl]sulfamoyl]phenyl]-2,2-dimethylpropanoic acid is CC(=NO)c1ccccc1NS(=O)(=O)c1ccc(CC(C)(C)C(=O)O)cc1.
What is the InChIKey of 3-[4-[[2-(N-hydroxy-C-methylcarbonimidoyl)phenyl]sulfamoyl]phenyl]-2,2-dimethylpropanoic acid?
The InChIKey is JMUKDMDUUXSSON-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5S/c1-13(20-24)16-6-4-5-7-17(16)21-27(25,26)15-10-8-14(9-11-15)12-19(2,3)18(22)23/h4-11,21,24H,12H2,1-3H3,(H,22,23).
What are the key properties of 3-[4-[[2-(N-hydroxy-C-methylcarbonimidoyl)phenyl]sulfamoyl]phenyl]-2,2-dimethylpropanoic acid?
3-[4-[[2-(N-hydroxy-C-methylcarbonimidoyl)phenyl]sulfamoyl]phenyl]-2,2-dimethylpropanoic acid has a molecular weight of 390.46 g/mol, XLogP of 3.34, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-(N-hydroxy-C-methylcarbonimidoyl)phenyl]sulfamoyl]phenyl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 174762874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).