3-[ethyl-(2-methyl-5-nitrophenyl)sulfonylamino]propanoic acid

C12H16N2O6S — CID 61007016

IUPAC3-[ethyl-(2-methyl-5-nitrophenyl)sulfonylamino]propanoic acid
SMILESCCN(CCC(=O)O)S(=O)(=O)c1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C12H16N2O6S/c1-3-13(7-6-12(15)16)21(19,20)11-8-10(14(17)18)5-4-9(11)2/h4-5,8H,3,6-7H2,1-2H3,(H,15,16)
InChIKeyJVMIUCPYKNMICQ-UHFFFAOYSA-N
MW316.34 g/mol
LogP1.39
Rot. Bonds7

About 3-[ethyl-(2-methyl-5-nitrophenyl)sulfonylamino]propanoic acid

3-[ethyl-(2-methyl-5-nitrophenyl)sulfonylamino]propanoic acid (PubChem CID 61007016) has the molecular formula C12H16N2O6S and a molecular weight of 316.34 g/mol. Its IUPAC name is 3-[ethyl-(2-methyl-5-nitrophenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name3-[ethyl-(2-methyl-5-nitrophenyl)sulfonylamino]propanoic acid
PubChem CID61007016
Molecular FormulaC12H16N2O6S
Molecular Weight316.34 g/mol
Exact Mass316.07
IUPAC Name3-[ethyl-(2-methyl-5-nitrophenyl)sulfonylamino]propanoic acid
SMILESCCN(CCC(=O)O)S(=O)(=O)c1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C12H16N2O6S/c1-3-13(7-6-12(15)16)21(19,20)11-8-10(14(17)18)5-4-9(11)2/h4-5,8H,3,6-7H2,1-2H3,(H,15,16)
InChIKeyJVMIUCPYKNMICQ-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-(3-nitrophenyl)sulfonylamino]propanoic acid
CID 61008749
N-(cyanomethyl)-N-ethyl-2-methyl-5-nitrobenzenesulfonamide
CID 47813204
3-[ethyl-(2-methyl-3-nitrophenyl)sulfonylamino]propanoic acid
CID 61007014
N,N-dibenzyl-2-methyl-5-nitrobenzenesulfonamide
CID 2900051
2-[ethyl-(2-fluoro-5-nitrophenyl)sulfonylamino]acetic acid
CID 61012923
5-[(2-methyl-5-nitrophenyl)sulfonylamino]pentanoic acid
CID 62034501
2-(N-(2-methyl-5-nitrophenyl)sulfonyl-3-nitroanilino)acetic acid
CID 100539643
N-ethyl-2-fluoro-N-(2-hydroxyethyl)-5-nitrobenzenesulfonamide
CID 54878677
N,N-diethyl-5-nitro-2-(propylamino)benzenesulfonamide
CID 60634187
N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-(dimethylamino)-5-nitrobenzamide
CID 26521170
3-[N-(2-carboxyethyl)-2-methyl-5-nitroanilino]propanoic acid
CID 82319419

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-(2-methyl-5-nitrophenyl)sulfonylamino]propanoic acid?
The IUPAC name of 3-[ethyl-(2-methyl-5-nitrophenyl)sulfonylamino]propanoic acid (CID 61007016) is 3-[ethyl-(2-methyl-5-nitrophenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for 3-[ethyl-(2-methyl-5-nitrophenyl)sulfonylamino]propanoic acid?
The canonical SMILES for 3-[ethyl-(2-methyl-5-nitrophenyl)sulfonylamino]propanoic acid is CCN(CCC(=O)O)S(=O)(=O)c1cc([N+](=O)[O-])ccc1C.
What is the InChIKey of 3-[ethyl-(2-methyl-5-nitrophenyl)sulfonylamino]propanoic acid?
The InChIKey is JVMIUCPYKNMICQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O6S/c1-3-13(7-6-12(15)16)21(19,20)11-8-10(14(17)18)5-4-9(11)2/h4-5,8H,3,6-7H2,1-2H3,(H,15,16).
What are the key properties of 3-[ethyl-(2-methyl-5-nitrophenyl)sulfonylamino]propanoic acid?
3-[ethyl-(2-methyl-5-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-5-nitrophenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 61007016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).