methyl 3-[ethyl-(3-nitrophenyl)sulfonylamino]propanoate

C12H16N2O6S — CID 61010794

IUPACmethyl 3-[ethyl-(3-nitrophenyl)sulfonylamino]propanoate
SMILESCCN(CCC(=O)OC)S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H16N2O6S/c1-3-13(8-7-12(15)20-2)21(18,19)11-6-4-5-10(9-11)14(16)17/h4-6,9H,3,7-8H2,1-2H3
InChIKeyOCZLPWZRETWMFL-UHFFFAOYSA-N
MW316.34 g/mol
LogP1.17
Rot. Bonds7

About methyl 3-[ethyl-(3-nitrophenyl)sulfonylamino]propanoate

methyl 3-[ethyl-(3-nitrophenyl)sulfonylamino]propanoate (PubChem CID 61010794) has the molecular formula C12H16N2O6S and a molecular weight of 316.34 g/mol. Its IUPAC name is methyl 3-[ethyl-(3-nitrophenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[ethyl-(3-nitrophenyl)sulfonylamino]propanoate
PubChem CID61010794
Molecular FormulaC12H16N2O6S
Molecular Weight316.34 g/mol
Exact Mass316.07
IUPAC Namemethyl 3-[ethyl-(3-nitrophenyl)sulfonylamino]propanoate
SMILESCCN(CCC(=O)OC)S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H16N2O6S/c1-3-13(8-7-12(15)20-2)21(18,19)11-6-4-5-10(9-11)14(16)17/h4-6,9H,3,7-8H2,1-2H3
InChIKeyOCZLPWZRETWMFL-UHFFFAOYSA-N
XLogP1.17
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 51.17
H-Bond Donors ≤ 50
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-[ethyl-(3-nitrophenyl)sulfonylamino]propanoic acid
CID 61008749
methyl 2-[(3-nitrophenyl)sulfonyl-propylamino]acetate
CID 61072138
methyl 3-[2-(4-methoxyphenyl)ethyl-(3-nitrophenyl)sulfonylamino]propanoate
CID 18678869
N-benzyl-N-ethyl-3-nitrobenzenesulfonamide
CID 39847517
N-(2-hydroxyethyl)-N-(2-methoxyethyl)-3-nitrobenzenesulfonamide
CID 104626174
methyl 4-[(4-methoxy-4-oxobutyl)-(4-nitrophenyl)sulfonylamino]butanoate
CID 164875549
methyl 2-(3,5-dimethyl-N-(3-nitrophenyl)sulfonylanilino)acetate
CID 50891954
methyl 3-[ethyl(pyridin-3-ylsulfonyl)amino]propanoate
CID 54899558
methyl 3-[ethyl-(4-propylphenyl)sulfonylamino]propanoate
CID 61009529
methyl 3-[(4-ethoxyphenyl)sulfonyl-ethylamino]propanoate
CID 61011338
N,N-diethyl-4-methoxy-3-[(3-nitrophenyl)sulfonylamino]benzenesulfonamide
CID 2952239
methyl 2-(3,4-dimethyl-N-(3-nitrophenyl)sulfonylanilino)acetate
CID 100520692

Frequently Asked Questions

What is the IUPAC name of methyl 3-[ethyl-(3-nitrophenyl)sulfonylamino]propanoate?
The IUPAC name of methyl 3-[ethyl-(3-nitrophenyl)sulfonylamino]propanoate (CID 61010794) is methyl 3-[ethyl-(3-nitrophenyl)sulfonylamino]propanoate.
What is the SMILES notation for methyl 3-[ethyl-(3-nitrophenyl)sulfonylamino]propanoate?
The canonical SMILES for methyl 3-[ethyl-(3-nitrophenyl)sulfonylamino]propanoate is CCN(CCC(=O)OC)S(=O)(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-[ethyl-(3-nitrophenyl)sulfonylamino]propanoate?
The InChIKey is OCZLPWZRETWMFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O6S/c1-3-13(8-7-12(15)20-2)21(18,19)11-6-4-5-10(9-11)14(16)17/h4-6,9H,3,7-8H2,1-2H3.
What are the key properties of methyl 3-[ethyl-(3-nitrophenyl)sulfonylamino]propanoate?
methyl 3-[ethyl-(3-nitrophenyl)sulfonylamino]propanoate has a molecular weight of 316.34 g/mol, XLogP of 1.17, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[ethyl-(3-nitrophenyl)sulfonylamino]propanoate is sourced from PubChem (CID 61010794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).