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

C11H14N2O6S — CID 61008749

IUPAC3-[ethyl-(3-nitrophenyl)sulfonylamino]propanoic acid
SMILESCCN(CCC(=O)O)S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H14N2O6S/c1-2-12(7-6-11(14)15)20(18,19)10-5-3-4-9(8-10)13(16)17/h3-5,8H,2,6-7H2,1H3,(H,14,15)
InChIKeySJLVSMMKHKFFRC-UHFFFAOYSA-N
MW302.31 g/mol
LogP1.08
Rot. Bonds7

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

3-[ethyl-(3-nitrophenyl)sulfonylamino]propanoic acid (PubChem CID 61008749) has the molecular formula C11H14N2O6S and a molecular weight of 302.31 g/mol. Its IUPAC name is 3-[ethyl-(3-nitrophenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name3-[ethyl-(3-nitrophenyl)sulfonylamino]propanoic acid
PubChem CID61008749
Molecular FormulaC11H14N2O6S
Molecular Weight302.31 g/mol
Exact Mass302.06
IUPAC Name3-[ethyl-(3-nitrophenyl)sulfonylamino]propanoic acid
SMILESCCN(CCC(=O)O)S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H14N2O6S/c1-2-12(7-6-11(14)15)20(18,19)10-5-3-4-9(8-10)13(16)17/h3-5,8H,2,6-7H2,1H3,(H,14,15)
InChIKeySJLVSMMKHKFFRC-UHFFFAOYSA-N
XLogP1.08
TPSA117.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.31
LogP ≤ 51.08
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

methyl 3-[ethyl-(3-nitrophenyl)sulfonylamino]propanoate
CID 61010794
3-[ethyl-(4-methyl-3-nitrophenyl)sulfonylamino]propanoic acid
CID 61008891
3-[(3-bromophenyl)sulfonyl-ethylamino]propanoic acid
CID 61009872
3-[ethyl-(2-methyl-5-nitrophenyl)sulfonylamino]propanoic acid
CID 61007016
methyl 2-[(3-nitrophenyl)sulfonyl-propylamino]acetate
CID 61072138
3-(2,4,6-trimethyl-N-(3-nitrophenyl)sulfonylanilino)propanoic acid
CID 50892323
N-benzyl-N-ethyl-3-nitrobenzenesulfonamide
CID 39847517
3-[ethyl-(3-methoxyphenyl)sulfonylamino]propanoic acid
CID 81259042
3-(2-methoxy-N-(3-nitrophenyl)sulfonylanilino)propanoic acid
CID 50891591
3-(2-iodo-N-(3-nitrophenyl)sulfonylanilino)propanoic acid
CID 50891292
3-[ethyl-(2-methyl-3-nitrophenyl)sulfonylamino]propanoic acid
CID 61007014
4-(N-(3-nitrophenyl)sulfonylanilino)butanoic acid
CID 50889630

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-(3-nitrophenyl)sulfonylamino]propanoic acid?
The IUPAC name of 3-[ethyl-(3-nitrophenyl)sulfonylamino]propanoic acid (CID 61008749) is 3-[ethyl-(3-nitrophenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for 3-[ethyl-(3-nitrophenyl)sulfonylamino]propanoic acid?
The canonical SMILES for 3-[ethyl-(3-nitrophenyl)sulfonylamino]propanoic acid is CCN(CCC(=O)O)S(=O)(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-[ethyl-(3-nitrophenyl)sulfonylamino]propanoic acid?
The InChIKey is SJLVSMMKHKFFRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O6S/c1-2-12(7-6-11(14)15)20(18,19)10-5-3-4-9(8-10)13(16)17/h3-5,8H,2,6-7H2,1H3,(H,14,15).
What are the key properties of 3-[ethyl-(3-nitrophenyl)sulfonylamino]propanoic acid?
3-[ethyl-(3-nitrophenyl)sulfonylamino]propanoic acid has a molecular weight of 302.31 g/mol, XLogP of 1.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-(3-nitrophenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 61008749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).