3-[ethyl-(2-methyl-3-nitrophenyl)sulfonylamino]propanoic acid

C12H16N2O6S — CID 61007014

IUPAC3-[ethyl-(2-methyl-3-nitrophenyl)sulfonylamino]propanoic acid
SMILESCCN(CCC(=O)O)S(=O)(=O)c1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C12H16N2O6S/c1-3-13(8-7-12(15)16)21(19,20)11-6-4-5-10(9(11)2)14(17)18/h4-6H,3,7-8H2,1-2H3,(H,15,16)
InChIKeyKVAKTPDVQSSPOY-UHFFFAOYSA-N
MW316.34 g/mol
LogP1.39
Rot. Bonds7

About 3-[ethyl-(2-methyl-3-nitrophenyl)sulfonylamino]propanoic acid

3-[ethyl-(2-methyl-3-nitrophenyl)sulfonylamino]propanoic acid (PubChem CID 61007014) has the molecular formula C12H16N2O6S and a molecular weight of 316.34 g/mol. Its IUPAC name is 3-[ethyl-(2-methyl-3-nitrophenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name3-[ethyl-(2-methyl-3-nitrophenyl)sulfonylamino]propanoic acid
PubChem CID61007014
Molecular FormulaC12H16N2O6S
Molecular Weight316.34 g/mol
Exact Mass316.07
IUPAC Name3-[ethyl-(2-methyl-3-nitrophenyl)sulfonylamino]propanoic acid
SMILESCCN(CCC(=O)O)S(=O)(=O)c1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C12H16N2O6S/c1-3-13(8-7-12(15)16)21(19,20)11-6-4-5-10(9(11)2)14(17)18/h4-6H,3,7-8H2,1-2H3,(H,15,16)
InChIKeyKVAKTPDVQSSPOY-UHFFFAOYSA-N
XLogP1.39
TPSA117.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(4-methyl-3-nitrophenyl)sulfonylamino]propanoic acid
CID 61008891
3-[ethyl-(2-methyl-5-nitrophenyl)sulfonylamino]propanoic acid
CID 61007016
3-[ethyl-(3-nitrophenyl)sulfonylamino]propanoic acid
CID 61008749
N-(2-cyanopropyl)-N-ethyl-2-methyl-3-nitrobenzenesulfonamide
CID 61384880
2-methyl-2-[methyl-(2-methyl-3-nitrophenyl)sulfonylamino]propanoic acid
CID 62817099
N-(1-hydroxypropan-2-yl)-N,2-dimethyl-3-nitrobenzenesulfonamide
CID 112706312
3-[(3-bromo-2-fluorophenyl)sulfonyl-ethylamino]propanoic acid
CID 166293268
N-cyclopropyl-N-(2-hydroxyethyl)-2-methyl-3-nitrobenzenesulfonamide
CID 43577551
3-(4-methyl-N-(2-nitrophenyl)sulfonylanilino)propanoic acid
CID 50889885
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-methyl-3-nitrobenzenesulfonamide
CID 46595810
2-methyl-1-methylsulfonyl-3-nitrobenzene
CID 11746002
3-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethyl-(2-nitrophenyl)sulfonylamino]ethoxy]ethoxy]propanoic acid
CID 118376471

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-(2-methyl-3-nitrophenyl)sulfonylamino]propanoic acid?
The IUPAC name of 3-[ethyl-(2-methyl-3-nitrophenyl)sulfonylamino]propanoic acid (CID 61007014) is 3-[ethyl-(2-methyl-3-nitrophenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for 3-[ethyl-(2-methyl-3-nitrophenyl)sulfonylamino]propanoic acid?
The canonical SMILES for 3-[ethyl-(2-methyl-3-nitrophenyl)sulfonylamino]propanoic acid is CCN(CCC(=O)O)S(=O)(=O)c1cccc([N+](=O)[O-])c1C.
What is the InChIKey of 3-[ethyl-(2-methyl-3-nitrophenyl)sulfonylamino]propanoic acid?
The InChIKey is KVAKTPDVQSSPOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O6S/c1-3-13(8-7-12(15)16)21(19,20)11-6-4-5-10(9(11)2)14(17)18/h4-6H,3,7-8H2,1-2H3,(H,15,16).
What are the key properties of 3-[ethyl-(2-methyl-3-nitrophenyl)sulfonylamino]propanoic acid?
3-[ethyl-(2-methyl-3-nitrophenyl)sulfonylamino]propanoic acid has a molecular weight of 316.34 g/mol, XLogP of 1.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-(2-methyl-3-nitrophenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 61007014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).