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

C9H10N2O6S — CID 16785952

IUPAC2-[(3-nitrophenyl)sulfonylamino]propanoic acid
SMILESCC(NS(=O)(=O)c1cccc([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C9H10N2O6S/c1-6(9(12)13)10-18(16,17)8-4-2-3-7(5-8)11(14)15/h2-6,10H,1H3,(H,12,13)
InChIKeyIOIXHGLGZWASPE-UHFFFAOYSA-N
MW274.25 g/mol
LogP0.35
Rot. Bonds5

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

2-[(3-nitrophenyl)sulfonylamino]propanoic acid (PubChem CID 16785952) has the molecular formula C9H10N2O6S and a molecular weight of 274.25 g/mol. Its IUPAC name is 2-[(3-nitrophenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name2-[(3-nitrophenyl)sulfonylamino]propanoic acid
PubChem CID16785952
Molecular FormulaC9H10N2O6S
Molecular Weight274.25 g/mol
Exact Mass274.03
IUPAC Name2-[(3-nitrophenyl)sulfonylamino]propanoic acid
SMILESCC(NS(=O)(=O)c1cccc([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C9H10N2O6S/c1-6(9(12)13)10-18(16,17)8-4-2-3-7(5-8)11(14)15/h2-6,10H,1H3,(H,12,13)
InChIKeyIOIXHGLGZWASPE-UHFFFAOYSA-N
XLogP0.35
TPSA126.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.25
LogP ≤ 50.35
H-Bond Donors ≤ 52
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

(2S)-2-[(3-nitrophenyl)sulfonylamino]propanoic acid
CID 30080051
methyl (2R)-3-methyl-2-[(3-nitrophenyl)sulfonylamino]butanoate
CID 10914072
(2S)-2-[(3-nitrophenyl)sulfonylamino]-3-phenylpropanoic acid
CID 40597330
(2S)-4-methylsulfanyl-2-[(3-nitrophenyl)sulfonylamino]butanoic acid
CID 29043830
(2R)-2-[(2-fluoro-5-nitrophenyl)sulfonylamino]propanoic acid
CID 54991572
(2S)-2-[(2-methoxy-4-nitrophenyl)sulfonylamino]propanoic acid
CID 61132115
(2S)-2-aminopropanoic acid;3-nitrobenzenesulfonic acid
CID 88641735
(2R)-2-[(3-acetylphenyl)sulfonylamino]propanoic acid
CID 29049479
N'-(benzenesulfonyl)-3-nitrobenzenesulfonohydrazide
CID 100974954
N'-methyl-3-nitrobenzenesulfonohydrazide
CID 67127032
3-nitro-N-(1-pyridin-2-ylethyl)benzenesulfonamide
CID 110724474
2-hydroxy-3-[(3-nitrophenyl)sulfonylamino]propanamide
CID 106169538

Frequently Asked Questions

What is the IUPAC name of 2-[(3-nitrophenyl)sulfonylamino]propanoic acid?
The IUPAC name of 2-[(3-nitrophenyl)sulfonylamino]propanoic acid (CID 16785952) is 2-[(3-nitrophenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for 2-[(3-nitrophenyl)sulfonylamino]propanoic acid?
The canonical SMILES for 2-[(3-nitrophenyl)sulfonylamino]propanoic acid is CC(NS(=O)(=O)c1cccc([N+](=O)[O-])c1)C(=O)O.
What is the InChIKey of 2-[(3-nitrophenyl)sulfonylamino]propanoic acid?
The InChIKey is IOIXHGLGZWASPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O6S/c1-6(9(12)13)10-18(16,17)8-4-2-3-7(5-8)11(14)15/h2-6,10H,1H3,(H,12,13).
What are the key properties of 2-[(3-nitrophenyl)sulfonylamino]propanoic acid?
2-[(3-nitrophenyl)sulfonylamino]propanoic acid has a molecular weight of 274.25 g/mol, XLogP of 0.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-nitrophenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 16785952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).