3-[(2-methoxy-4-nitrophenyl)sulfamoyl]propanoic acid

C10H12N2O7S — CID 43361824

IUPAC3-[(2-methoxy-4-nitrophenyl)sulfamoyl]propanoic acid
SMILESCOc1cc([N+](=O)[O-])ccc1NS(=O)(=O)CCC(=O)O
InChIInChI=1S/C10H12N2O7S/c1-19-9-6-7(12(15)16)2-3-8(9)11-20(17,18)5-4-10(13)14/h2-3,6,11H,4-5H2,1H3,(H,13,14)
InChIKeyRWYQKXISBBYPCH-UHFFFAOYSA-N
MW304.28 g/mol
LogP0.82
Rot. Bonds7

About 3-[(2-methoxy-4-nitrophenyl)sulfamoyl]propanoic acid

3-[(2-methoxy-4-nitrophenyl)sulfamoyl]propanoic acid (PubChem CID 43361824) has the molecular formula C10H12N2O7S and a molecular weight of 304.28 g/mol. Its IUPAC name is 3-[(2-methoxy-4-nitrophenyl)sulfamoyl]propanoic acid.

Molecular Properties

Compound Name3-[(2-methoxy-4-nitrophenyl)sulfamoyl]propanoic acid
PubChem CID43361824
Molecular FormulaC10H12N2O7S
Molecular Weight304.28 g/mol
Exact Mass304.04
IUPAC Name3-[(2-methoxy-4-nitrophenyl)sulfamoyl]propanoic acid
SMILESCOc1cc([N+](=O)[O-])ccc1NS(=O)(=O)CCC(=O)O
InChIInChI=1S/C10H12N2O7S/c1-19-9-6-7(12(15)16)2-3-8(9)11-20(17,18)5-4-10(13)14/h2-3,6,11H,4-5H2,1H3,(H,13,14)
InChIKeyRWYQKXISBBYPCH-UHFFFAOYSA-N
XLogP0.82
TPSA135.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.28
LogP ≤ 50.82
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

N-(2-methoxy-4-nitrophenyl)-2-phenoxyethanesulfonamide
CID 90518275
4-[(2-methyl-4-nitrophenyl)sulfamoyl]butanoic acid
CID 43712843
N-(2-methoxy-4-nitrophenyl)-4-nitrobenzenesulfonamide
CID 3300221
2-(2-methoxyethylsulfonylamino)-5-nitrobenzoic acid
CID 63110697
3-(2-methoxy-4-nitrophenyl)propanoic acid
CID 163661297
3-[(4-fluoro-2-nitrophenyl)sulfamoyl]propanoic acid
CID 43361967
methyl 4-(2-methoxy-4-nitroanilino)-4-oxobutanoate
CID 54781631
6-[(2-methoxy-4-nitrophenyl)sulfonylamino]hexanoic acid
CID 13192117
1-ethyl-3-(2-methoxy-4-nitrophenyl)urea
CID 108890439
N-butyl-2-methoxy-4-nitroaniline
CID 43720101
2-(ethylamino)-N-(2-methoxy-4-nitrophenyl)acetamide
CID 60641116
2-methoxy-4-nitro-N-(2-phenylethyl)aniline
CID 43425454

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methoxy-4-nitrophenyl)sulfamoyl]propanoic acid?
The IUPAC name of 3-[(2-methoxy-4-nitrophenyl)sulfamoyl]propanoic acid (CID 43361824) is 3-[(2-methoxy-4-nitrophenyl)sulfamoyl]propanoic acid.
What is the SMILES notation for 3-[(2-methoxy-4-nitrophenyl)sulfamoyl]propanoic acid?
The canonical SMILES for 3-[(2-methoxy-4-nitrophenyl)sulfamoyl]propanoic acid is COc1cc([N+](=O)[O-])ccc1NS(=O)(=O)CCC(=O)O.
What is the InChIKey of 3-[(2-methoxy-4-nitrophenyl)sulfamoyl]propanoic acid?
The InChIKey is RWYQKXISBBYPCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O7S/c1-19-9-6-7(12(15)16)2-3-8(9)11-20(17,18)5-4-10(13)14/h2-3,6,11H,4-5H2,1H3,(H,13,14).
What are the key properties of 3-[(2-methoxy-4-nitrophenyl)sulfamoyl]propanoic acid?
3-[(2-methoxy-4-nitrophenyl)sulfamoyl]propanoic acid has a molecular weight of 304.28 g/mol, XLogP of 0.82, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methoxy-4-nitrophenyl)sulfamoyl]propanoic acid is sourced from PubChem (CID 43361824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).