methyl 2-[(4-methyl-3-nitrophenyl)sulfonylamino]propanoate

C11H14N2O6S — CID 60639260

IUPACmethyl 2-[(4-methyl-3-nitrophenyl)sulfonylamino]propanoate
SMILESCOC(=O)C(C)NS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C11H14N2O6S/c1-7-4-5-9(6-10(7)13(15)16)20(17,18)12-8(2)11(14)19-3/h4-6,8,12H,1-3H3
InChIKeyVJRBETIQCCOOIU-UHFFFAOYSA-N
MW302.31 g/mol
LogP0.74
Rot. Bonds5

About methyl 2-[(4-methyl-3-nitrophenyl)sulfonylamino]propanoate

methyl 2-[(4-methyl-3-nitrophenyl)sulfonylamino]propanoate (PubChem CID 60639260) has the molecular formula C11H14N2O6S and a molecular weight of 302.31 g/mol. Its IUPAC name is methyl 2-[(4-methyl-3-nitrophenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-[(4-methyl-3-nitrophenyl)sulfonylamino]propanoate
PubChem CID60639260
Molecular FormulaC11H14N2O6S
Molecular Weight302.31 g/mol
Exact Mass302.06
IUPAC Namemethyl 2-[(4-methyl-3-nitrophenyl)sulfonylamino]propanoate
SMILESCOC(=O)C(C)NS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C11H14N2O6S/c1-7-4-5-9(6-10(7)13(15)16)20(17,18)12-8(2)11(14)19-3/h4-6,8,12H,1-3H3
InChIKeyVJRBETIQCCOOIU-UHFFFAOYSA-N
XLogP0.74
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.31
LogP ≤ 50.74
H-Bond Donors ≤ 51
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-methyl-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 2836744
N-[(2R)-1-aminopropan-2-yl]-4-methyl-3-nitrobenzenesulfonamide
CID 104873342
ethyl 2-[(4-chloro-3-nitrophenyl)sulfonylamino]propanoate
CID 61499300
methyl 2-[(4-methoxy-3-methylphenyl)sulfonylamino]propanoate
CID 54937802
2-cyclopropyl-2-[(4-methyl-3-nitrophenyl)sulfonylamino]acetic acid
CID 62695957
methyl 2-[(5-bromo-2-nitrophenyl)sulfonylamino]propanoate
CID 61051644
4-methyl-3-nitro-N-[(1R)-1-phenylethyl]benzenesulfonamide
CID 7322854
4-hydroxy-2-[(4-methyl-3-nitrophenyl)sulfonylamino]butanoic acid
CID 61244982
N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-4-methyl-3-nitrobenzenesulfonamide
CID 9190468
methyl 2-[(3-amino-4-hydroxyphenyl)sulfonylamino]propanoate
CID 54959326
N-(3-hydroxybutyl)-4-methyl-3-nitrobenzenesulfonamide
CID 64910826
4-methyl-N-(2-methylpropoxy)-3-nitrobenzenesulfonamide
CID 82715574

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-methyl-3-nitrophenyl)sulfonylamino]propanoate?
The IUPAC name of methyl 2-[(4-methyl-3-nitrophenyl)sulfonylamino]propanoate (CID 60639260) is methyl 2-[(4-methyl-3-nitrophenyl)sulfonylamino]propanoate.
What is the SMILES notation for methyl 2-[(4-methyl-3-nitrophenyl)sulfonylamino]propanoate?
The canonical SMILES for methyl 2-[(4-methyl-3-nitrophenyl)sulfonylamino]propanoate is COC(=O)C(C)NS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 2-[(4-methyl-3-nitrophenyl)sulfonylamino]propanoate?
The InChIKey is VJRBETIQCCOOIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O6S/c1-7-4-5-9(6-10(7)13(15)16)20(17,18)12-8(2)11(14)19-3/h4-6,8,12H,1-3H3.
What are the key properties of methyl 2-[(4-methyl-3-nitrophenyl)sulfonylamino]propanoate?
methyl 2-[(4-methyl-3-nitrophenyl)sulfonylamino]propanoate has a molecular weight of 302.31 g/mol, XLogP of 0.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-methyl-3-nitrophenyl)sulfonylamino]propanoate is sourced from PubChem (CID 60639260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).