2-(2-methoxyethylsulfonylamino)-5-nitrobenzoic acid

C10H12N2O7S — CID 63110697

IUPAC2-(2-methoxyethylsulfonylamino)-5-nitrobenzoic acid
SMILESCOCCS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C10H12N2O7S/c1-19-4-5-20(17,18)11-9-3-2-7(12(15)16)6-8(9)10(13)14/h2-3,6,11H,4-5H2,1H3,(H,13,14)
InChIKeyJTPWQXJVYMRPDJ-UHFFFAOYSA-N
MW304.28 g/mol
LogP0.68
Rot. Bonds7

About 2-(2-methoxyethylsulfonylamino)-5-nitrobenzoic acid

2-(2-methoxyethylsulfonylamino)-5-nitrobenzoic acid (PubChem CID 63110697) has the molecular formula C10H12N2O7S and a molecular weight of 304.28 g/mol. Its IUPAC name is 2-(2-methoxyethylsulfonylamino)-5-nitrobenzoic acid.

Molecular Properties

Compound Name2-(2-methoxyethylsulfonylamino)-5-nitrobenzoic acid
PubChem CID63110697
Molecular FormulaC10H12N2O7S
Molecular Weight304.28 g/mol
Exact Mass304.04
IUPAC Name2-(2-methoxyethylsulfonylamino)-5-nitrobenzoic acid
SMILESCOCCS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C10H12N2O7S/c1-19-4-5-20(17,18)11-9-3-2-7(12(15)16)6-8(9)10(13)14/h2-3,6,11H,4-5H2,1H3,(H,13,14)
InChIKeyJTPWQXJVYMRPDJ-UHFFFAOYSA-N
XLogP0.68
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 ≤ 50.68
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-hydroxy-5-nitrophenyl)-2-methoxyethanesulfonamide
CID 113247071
5-nitro-2-(trifluoromethylsulfonylamino)benzoic acid
CID 63110787
3-[(2-methoxy-4-nitrophenyl)sulfamoyl]propanoic acid
CID 43361824
2-(2-methoxyethoxy)-5-nitrobenzoic acid
CID 2725637
N-(2-methoxy-4-nitrophenyl)-2-phenoxyethanesulfonamide
CID 90518275
5-nitro-2-(2-propan-2-yloxyethylamino)benzoic acid
CID 104762134
4-[(2-methyl-4-nitrophenyl)sulfamoyl]butanoic acid
CID 43712843
2-[[2-(dimethylamino)-2-oxoethyl]amino]-5-nitrobenzoic acid
CID 43214510
2-(2,2-dimethylhydrazinyl)-5-nitrobenzoic acid
CID 83016908
2-methoxycarbonyl-5-nitrobenzoic acid
CID 13221841
2-(2-methoxyethylamino)-5-nitrobenzamide
CID 2960673
5-hydroxy-2-(2-propan-2-yloxyethylsulfonylamino)benzoic acid
CID 79594362

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethylsulfonylamino)-5-nitrobenzoic acid?
The IUPAC name of 2-(2-methoxyethylsulfonylamino)-5-nitrobenzoic acid (CID 63110697) is 2-(2-methoxyethylsulfonylamino)-5-nitrobenzoic acid.
What is the SMILES notation for 2-(2-methoxyethylsulfonylamino)-5-nitrobenzoic acid?
The canonical SMILES for 2-(2-methoxyethylsulfonylamino)-5-nitrobenzoic acid is COCCS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1C(=O)O.
What is the InChIKey of 2-(2-methoxyethylsulfonylamino)-5-nitrobenzoic acid?
The InChIKey is JTPWQXJVYMRPDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O7S/c1-19-4-5-20(17,18)11-9-3-2-7(12(15)16)6-8(9)10(13)14/h2-3,6,11H,4-5H2,1H3,(H,13,14).
What are the key properties of 2-(2-methoxyethylsulfonylamino)-5-nitrobenzoic acid?
2-(2-methoxyethylsulfonylamino)-5-nitrobenzoic acid has a molecular weight of 304.28 g/mol, XLogP of 0.68, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethylsulfonylamino)-5-nitrobenzoic acid is sourced from PubChem (CID 63110697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).