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

C9H10N2O6S — CID 54947217

IUPAC2-[(3-nitrophenyl)sulfamoyl]propanoic acid
SMILESCC(C(=O)O)S(=O)(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C9H10N2O6S/c1-6(9(12)13)18(16,17)10-7-3-2-4-8(5-7)11(14)15/h2-6,10H,1H3,(H,12,13)
InChIKeyHGTDHHQCVFVEOA-UHFFFAOYSA-N
MW274.25 g/mol
LogP0.81
Rot. Bonds5

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

2-[(3-nitrophenyl)sulfamoyl]propanoic acid (PubChem CID 54947217) has the molecular formula C9H10N2O6S and a molecular weight of 274.25 g/mol. Its IUPAC name is 2-[(3-nitrophenyl)sulfamoyl]propanoic acid.

Molecular Properties

Compound Name2-[(3-nitrophenyl)sulfamoyl]propanoic acid
PubChem CID54947217
Molecular FormulaC9H10N2O6S
Molecular Weight274.25 g/mol
Exact Mass274.03
IUPAC Name2-[(3-nitrophenyl)sulfamoyl]propanoic acid
SMILESCC(C(=O)O)S(=O)(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C9H10N2O6S/c1-6(9(12)13)18(16,17)10-7-3-2-4-8(5-7)11(14)15/h2-6,10H,1H3,(H,12,13)
InChIKeyHGTDHHQCVFVEOA-UHFFFAOYSA-N
XLogP0.81
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 ≤ 50.81
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

N-(3-nitrophenyl)propane-2-sulfonamide
CID 62998710
N-(3-nitrophenyl)-3-(propan-2-ylsulfonylamino)benzamide
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2-[(3-methylsulfanylphenyl)sulfamoyl]propanoic acid
CID 54947268
CID 89107790
CID 89107790
1-(dimethylsulfamoylamino)-3-nitrobenzene
CID 721778
3-methyl-2-[(3-nitroanilino)methyl]butanoic acid
CID 65226300
4-methyl-2-[(3-nitrophenyl)carbamoylamino]pentanoic acid
CID 43096922
2-[(3-nitrophenyl)sulfonylamino]propanoic acid
CID 16785952
(2S)-2-[(3-nitrophenyl)sulfonylamino]propanoic acid
CID 30080051
ethane;N-(3-nitrophenyl)acetamide
CID 90876834
3,4-dimethyl-5-[(3-nitrophenyl)sulfamoyl]benzoic acid
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3-methyl-N-(3-nitrophenyl)butanamide
CID 4312967

Frequently Asked Questions

What is the IUPAC name of 2-[(3-nitrophenyl)sulfamoyl]propanoic acid?
The IUPAC name of 2-[(3-nitrophenyl)sulfamoyl]propanoic acid (CID 54947217) is 2-[(3-nitrophenyl)sulfamoyl]propanoic acid.
What is the SMILES notation for 2-[(3-nitrophenyl)sulfamoyl]propanoic acid?
The canonical SMILES for 2-[(3-nitrophenyl)sulfamoyl]propanoic acid is CC(C(=O)O)S(=O)(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-[(3-nitrophenyl)sulfamoyl]propanoic acid?
The InChIKey is HGTDHHQCVFVEOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O6S/c1-6(9(12)13)18(16,17)10-7-3-2-4-8(5-7)11(14)15/h2-6,10H,1H3,(H,12,13).
What are the key properties of 2-[(3-nitrophenyl)sulfamoyl]propanoic acid?
2-[(3-nitrophenyl)sulfamoyl]propanoic acid has a molecular weight of 274.25 g/mol, XLogP of 0.81, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-nitrophenyl)sulfamoyl]propanoic acid is sourced from PubChem (CID 54947217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).