3-[(4-hydroxy-3-nitrophenyl)sulfonylamino]-2,2-dimethylpropanoic acid

C11H14N2O7S — CID 115427428

IUPAC3-[(4-hydroxy-3-nitrophenyl)sulfonylamino]-2,2-dimethylpropanoic acid
SMILESCC(C)(CNS(=O)(=O)c1ccc(O)c([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C11H14N2O7S/c1-11(2,10(15)16)6-12-21(19,20)7-3-4-9(14)8(5-7)13(17)18/h3-5,12,14H,6H2,1-2H3,(H,15,16)
InChIKeyWSAMKBYMBHPSJP-UHFFFAOYSA-N
MW318.31 g/mol
LogP0.69
Rot. Bonds6

About 3-[(4-hydroxy-3-nitrophenyl)sulfonylamino]-2,2-dimethylpropanoic acid

3-[(4-hydroxy-3-nitrophenyl)sulfonylamino]-2,2-dimethylpropanoic acid (PubChem CID 115427428) has the molecular formula C11H14N2O7S and a molecular weight of 318.31 g/mol. Its IUPAC name is 3-[(4-hydroxy-3-nitrophenyl)sulfonylamino]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[(4-hydroxy-3-nitrophenyl)sulfonylamino]-2,2-dimethylpropanoic acid
PubChem CID115427428
Molecular FormulaC11H14N2O7S
Molecular Weight318.31 g/mol
Exact Mass318.05
IUPAC Name3-[(4-hydroxy-3-nitrophenyl)sulfonylamino]-2,2-dimethylpropanoic acid
SMILESCC(C)(CNS(=O)(=O)c1ccc(O)c([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C11H14N2O7S/c1-11(2,10(15)16)6-12-21(19,20)7-3-4-9(14)8(5-7)13(17)18/h3-5,12,14H,6H2,1-2H3,(H,15,16)
InChIKeyWSAMKBYMBHPSJP-UHFFFAOYSA-N
XLogP0.69
TPSA146.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.31
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-N-(2-hydroxy-2-methylbutyl)-3-nitrobenzenesulfonamide
CID 65112999
4-hydroxy-N-(4-hydroxy-2,2-dimethylbutyl)-3-nitrobenzenesulfonamide
CID 106143830
N-(2-amino-2-ethylbutyl)-4-hydroxy-3-nitrobenzenesulfonamide
CID 115306079
4-hydroxy-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-nitrobenzenesulfonamide
CID 106245630
2-hydroxy-2-methyl-3-[(4-methyl-3-nitrophenyl)sulfonylamino]propanoic acid
CID 66174433
2-[(4-hydroxy-3-nitrophenyl)sulfonylamino]acetamide
CID 43217851
N-[2-[(4-hydroxy-3-nitrophenyl)sulfonylamino]ethyl]acetamide
CID 43398029
2-[[(4-hydroxy-3-nitrophenyl)sulfonylamino]methyl]butanoic acid
CID 65222533
2-[(4-hydroxy-3-nitrophenyl)sulfonylamino]-N-propan-2-ylacetamide
CID 43400349
3-[(4-hydroxy-3-nitrophenyl)sulfonylamino]-2-methoxypropanoic acid
CID 106108273
4-hydroxy-N-(3-methylbut-2-enyl)-3-nitrobenzenesulfonamide
CID 106191096
2-hydroxy-2-methyl-3-[(3-methyl-4-nitrophenyl)sulfonylamino]propanoic acid
CID 122071427

Frequently Asked Questions

What is the IUPAC name of 3-[(4-hydroxy-3-nitrophenyl)sulfonylamino]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[(4-hydroxy-3-nitrophenyl)sulfonylamino]-2,2-dimethylpropanoic acid (CID 115427428) is 3-[(4-hydroxy-3-nitrophenyl)sulfonylamino]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[(4-hydroxy-3-nitrophenyl)sulfonylamino]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[(4-hydroxy-3-nitrophenyl)sulfonylamino]-2,2-dimethylpropanoic acid is CC(C)(CNS(=O)(=O)c1ccc(O)c([N+](=O)[O-])c1)C(=O)O.
What is the InChIKey of 3-[(4-hydroxy-3-nitrophenyl)sulfonylamino]-2,2-dimethylpropanoic acid?
The InChIKey is WSAMKBYMBHPSJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O7S/c1-11(2,10(15)16)6-12-21(19,20)7-3-4-9(14)8(5-7)13(17)18/h3-5,12,14H,6H2,1-2H3,(H,15,16).
What are the key properties of 3-[(4-hydroxy-3-nitrophenyl)sulfonylamino]-2,2-dimethylpropanoic acid?
3-[(4-hydroxy-3-nitrophenyl)sulfonylamino]-2,2-dimethylpropanoic acid has a molecular weight of 318.31 g/mol, XLogP of 0.69, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-hydroxy-3-nitrophenyl)sulfonylamino]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 115427428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).