2-[[(4-hydroxy-3-nitrophenyl)sulfonylamino]methyl]butanoic acid

C11H14N2O7S — CID 65222533

IUPAC2-[[(4-hydroxy-3-nitrophenyl)sulfonylamino]methyl]butanoic acid
SMILESCCC(CNS(=O)(=O)c1ccc(O)c([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C11H14N2O7S/c1-2-7(11(15)16)6-12-21(19,20)8-3-4-10(14)9(5-8)13(17)18/h3-5,7,12,14H,2,6H2,1H3,(H,15,16)
InChIKeyMAQLFURMDLCMCU-UHFFFAOYSA-N
MW318.31 g/mol
LogP0.69
Rot. Bonds7

About 2-[[(4-hydroxy-3-nitrophenyl)sulfonylamino]methyl]butanoic acid

2-[[(4-hydroxy-3-nitrophenyl)sulfonylamino]methyl]butanoic acid (PubChem CID 65222533) has the molecular formula C11H14N2O7S and a molecular weight of 318.31 g/mol. Its IUPAC name is 2-[[(4-hydroxy-3-nitrophenyl)sulfonylamino]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[(4-hydroxy-3-nitrophenyl)sulfonylamino]methyl]butanoic acid
PubChem CID65222533
Molecular FormulaC11H14N2O7S
Molecular Weight318.31 g/mol
Exact Mass318.05
IUPAC Name2-[[(4-hydroxy-3-nitrophenyl)sulfonylamino]methyl]butanoic acid
SMILESCCC(CNS(=O)(=O)c1ccc(O)c([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C11H14N2O7S/c1-2-7(11(15)16)6-12-21(19,20)8-3-4-10(14)9(5-8)13(17)18/h3-5,7,12,14H,2,6H2,1H3,(H,15,16)
InChIKeyMAQLFURMDLCMCU-UHFFFAOYSA-N
XLogP0.69
TPSA146.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
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

3-[(4-hydroxy-3-nitrophenyl)sulfonylamino]-2-methoxypropanoic acid
CID 106108273
(2S)-2-[(4-hydroxy-3-nitrophenyl)sulfonylamino]pentanoic acid
CID 107564888
2-[[(3,4-dichlorophenyl)sulfonylamino]methyl]butanoic acid
CID 65222683
3-[(4-hydroxy-3-nitrophenyl)sulfonylamino]-2,2-dimethylpropanoic acid
CID 115427428
2-[(4-hydroxy-3-nitrophenyl)sulfonylamino]-N-propan-2-ylacetamide
CID 43400349
4-hydroxy-N-methoxy-3-nitrobenzenesulfonamide
CID 60700422
2-[(4-hydroxy-3-nitrophenyl)sulfonylamino]acetamide
CID 43217851
N-(2-amino-2-ethylbutyl)-4-hydroxy-3-nitrobenzenesulfonamide
CID 115306079
N-[2-[(4-hydroxy-3-nitrophenyl)sulfonylamino]ethyl]acetamide
CID 43398029
N-(4-butan-2-ylphenyl)-4-hydroxy-3-nitrobenzenesulfonamide
CID 43001005
2-[[(4-methoxy-3-methylphenyl)sulfonylamino]methyl]butanoic acid
CID 65222500
4-hydroxy-N-(2-hydroxy-2-methylbutyl)-3-nitrobenzenesulfonamide
CID 65112999

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-hydroxy-3-nitrophenyl)sulfonylamino]methyl]butanoic acid?
The IUPAC name of 2-[[(4-hydroxy-3-nitrophenyl)sulfonylamino]methyl]butanoic acid (CID 65222533) is 2-[[(4-hydroxy-3-nitrophenyl)sulfonylamino]methyl]butanoic acid.
What is the SMILES notation for 2-[[(4-hydroxy-3-nitrophenyl)sulfonylamino]methyl]butanoic acid?
The canonical SMILES for 2-[[(4-hydroxy-3-nitrophenyl)sulfonylamino]methyl]butanoic acid is CCC(CNS(=O)(=O)c1ccc(O)c([N+](=O)[O-])c1)C(=O)O.
What is the InChIKey of 2-[[(4-hydroxy-3-nitrophenyl)sulfonylamino]methyl]butanoic acid?
The InChIKey is MAQLFURMDLCMCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O7S/c1-2-7(11(15)16)6-12-21(19,20)8-3-4-10(14)9(5-8)13(17)18/h3-5,7,12,14H,2,6H2,1H3,(H,15,16).
What are the key properties of 2-[[(4-hydroxy-3-nitrophenyl)sulfonylamino]methyl]butanoic acid?
2-[[(4-hydroxy-3-nitrophenyl)sulfonylamino]methyl]butanoic acid has a molecular weight of 318.31 g/mol, XLogP of 0.69, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-hydroxy-3-nitrophenyl)sulfonylamino]methyl]butanoic acid is sourced from PubChem (CID 65222533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).