2-[2-aminoethyl-(2-nitrophenyl)sulfonylamino]acetic acid

C10H13N3O6S — CID 178134973

IUPAC2-[2-aminoethyl-(2-nitrophenyl)sulfonylamino]acetic acid
SMILESNCCN(CC(=O)O)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C10H13N3O6S/c11-5-6-12(7-10(14)15)20(18,19)9-4-2-1-3-8(9)13(16)17/h1-4H,5-7,11H2,(H,14,15)
InChIKeyOGXGLFCTBIDOBL-UHFFFAOYSA-N
MW303.30 g/mol
LogP-0.37
Rot. Bonds7

About 2-[2-aminoethyl-(2-nitrophenyl)sulfonylamino]acetic acid

2-[2-aminoethyl-(2-nitrophenyl)sulfonylamino]acetic acid (PubChem CID 178134973) has the molecular formula C10H13N3O6S and a molecular weight of 303.30 g/mol. Its IUPAC name is 2-[2-aminoethyl-(2-nitrophenyl)sulfonylamino]acetic acid.

Molecular Properties

Compound Name2-[2-aminoethyl-(2-nitrophenyl)sulfonylamino]acetic acid
PubChem CID178134973
Molecular FormulaC10H13N3O6S
Molecular Weight303.30 g/mol
Exact Mass303.05
IUPAC Name2-[2-aminoethyl-(2-nitrophenyl)sulfonylamino]acetic acid
SMILESNCCN(CC(=O)O)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C10H13N3O6S/c11-5-6-12(7-10(14)15)20(18,19)9-4-2-1-3-8(9)13(16)17/h1-4H,5-7,11H2,(H,14,15)
InChIKeyOGXGLFCTBIDOBL-UHFFFAOYSA-N
XLogP-0.37
TPSA143.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.30
LogP ≤ 5-0.37
H-Bond Donors ≤ 52
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

2-[(3-acetyloxy-2-oxopropyl)-(2-nitrophenyl)sulfonylamino]acetic acid
CID 141032806
N-[2-[2-aminoethyl-(2-nitrophenyl)sulfonylamino]ethyl]-2-nitrobenzenesulfonamide
CID 87657934
3-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethyl-(2-nitrophenyl)sulfonylamino]ethoxy]ethoxy]propanoic acid
CID 118376471
2-[carboxymethyl-(2-nitrophenyl)sulfonylamino]benzoic acid
CID 50894406
3-amino-2-methyl-2-[methyl-(2-nitrophenyl)sulfonylamino]propanoic acid
CID 175359494
2-(2-methoxy-N-(2-nitrophenyl)sulfonylanilino)acetic acid
CID 50891057
2-nitro-N-[3-[(2-nitrophenyl)sulfonyl-[2-[(2-nitrophenyl)sulfonyl-[3-[(2-nitrophenyl)sulfonylamino]propyl]amino]ethyl]amino]propyl]benzenesulfonamide
CID 11104964
N-benzyl-2-nitro-N-(2-oxoethyl)benzenesulfonamide
CID 59106656
N-(3-bromopropyl)-2-nitro-N-(3-phenylpropyl)benzenesulfonamide
CID 23110493
3-(4-chloro-N-(2-nitrophenyl)sulfonylanilino)propanoic acid
CID 50890349
3-(4-methyl-N-(2-nitrophenyl)sulfonylanilino)propanoic acid
CID 50889885
N-(3-hydroxybutyl)-2-nitro-N-(2-phenylethyl)benzenesulfonamide
CID 11047095

Frequently Asked Questions

What is the IUPAC name of 2-[2-aminoethyl-(2-nitrophenyl)sulfonylamino]acetic acid?
The IUPAC name of 2-[2-aminoethyl-(2-nitrophenyl)sulfonylamino]acetic acid (CID 178134973) is 2-[2-aminoethyl-(2-nitrophenyl)sulfonylamino]acetic acid.
What is the SMILES notation for 2-[2-aminoethyl-(2-nitrophenyl)sulfonylamino]acetic acid?
The canonical SMILES for 2-[2-aminoethyl-(2-nitrophenyl)sulfonylamino]acetic acid is NCCN(CC(=O)O)S(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-[2-aminoethyl-(2-nitrophenyl)sulfonylamino]acetic acid?
The InChIKey is OGXGLFCTBIDOBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O6S/c11-5-6-12(7-10(14)15)20(18,19)9-4-2-1-3-8(9)13(16)17/h1-4H,5-7,11H2,(H,14,15).
What are the key properties of 2-[2-aminoethyl-(2-nitrophenyl)sulfonylamino]acetic acid?
2-[2-aminoethyl-(2-nitrophenyl)sulfonylamino]acetic acid has a molecular weight of 303.30 g/mol, XLogP of -0.37, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-aminoethyl-(2-nitrophenyl)sulfonylamino]acetic acid is sourced from PubChem (CID 178134973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).