methyl 5-methoxy-2-[(2-nitrophenyl)sulfonylamino]benzoate

C15H14N2O7S — CID 47077076

IUPACmethyl 5-methoxy-2-[(2-nitrophenyl)sulfonylamino]benzoate
SMILESCOC(=O)c1cc(OC)ccc1NS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H14N2O7S/c1-23-10-7-8-12(11(9-10)15(18)24-2)16-25(21,22)14-6-4-3-5-13(14)17(19)20/h3-9,16H,1-2H3
InChIKeyQXKBEVPOCCAFIZ-UHFFFAOYSA-N
MW366.35 g/mol
LogP2.19
Rot. Bonds6

About methyl 5-methoxy-2-[(2-nitrophenyl)sulfonylamino]benzoate

methyl 5-methoxy-2-[(2-nitrophenyl)sulfonylamino]benzoate (PubChem CID 47077076) has the molecular formula C15H14N2O7S and a molecular weight of 366.35 g/mol. Its IUPAC name is methyl 5-methoxy-2-[(2-nitrophenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Namemethyl 5-methoxy-2-[(2-nitrophenyl)sulfonylamino]benzoate
PubChem CID47077076
Molecular FormulaC15H14N2O7S
Molecular Weight366.35 g/mol
Exact Mass366.05
IUPAC Namemethyl 5-methoxy-2-[(2-nitrophenyl)sulfonylamino]benzoate
SMILESCOC(=O)c1cc(OC)ccc1NS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H14N2O7S/c1-23-10-7-8-12(11(9-10)15(18)24-2)16-25(21,22)14-6-4-3-5-13(14)17(19)20/h3-9,16H,1-2H3
InChIKeyQXKBEVPOCCAFIZ-UHFFFAOYSA-N
XLogP2.19
TPSA124.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.35
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

methyl 5-methoxy-2-[[2-(trifluoromethoxy)phenyl]sulfonylamino]benzoate
CID 47951627
methyl 3-methyl-2-[(2-nitrophenyl)sulfonylamino]benzoate
CID 52700388
4-methoxy-2-nitro-N-(2,3,4-trifluorophenyl)benzenesulfonamide
CID 18148007
2-[(2-nitrophenyl)sulfonylamino]benzamide
CID 819659
2-[(4-methoxy-2-nitrophenyl)sulfonylamino]-N-prop-2-enylbenzamide
CID 18148183
4-methoxy-N-(2-methylsulfanylphenyl)-2-nitrobenzenesulfonamide
CID 18148049
N-(2,4-dichlorophenyl)-4-methoxy-2-nitrobenzenesulfonamide
CID 18147971
N-(2-methylphenyl)-2-nitrobenzenesulfonamide
CID 786523
2-nitro-N-(2-nitrophenyl)benzenesulfonamide
CID 2827773
N-(4-chloro-2-fluorophenyl)-4-methoxy-2-nitrobenzenesulfonamide
CID 18148025
N-(4-methoxy-2-nitrophenyl)-2-methylsulfonylbenzamide
CID 7267049
N-(4-ethoxyphenyl)-2-[(2-nitrophenyl)sulfonylamino]benzamide
CID 26949935

Frequently Asked Questions

What is the IUPAC name of methyl 5-methoxy-2-[(2-nitrophenyl)sulfonylamino]benzoate?
The IUPAC name of methyl 5-methoxy-2-[(2-nitrophenyl)sulfonylamino]benzoate (CID 47077076) is methyl 5-methoxy-2-[(2-nitrophenyl)sulfonylamino]benzoate.
What is the SMILES notation for methyl 5-methoxy-2-[(2-nitrophenyl)sulfonylamino]benzoate?
The canonical SMILES for methyl 5-methoxy-2-[(2-nitrophenyl)sulfonylamino]benzoate is COC(=O)c1cc(OC)ccc1NS(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of methyl 5-methoxy-2-[(2-nitrophenyl)sulfonylamino]benzoate?
The InChIKey is QXKBEVPOCCAFIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O7S/c1-23-10-7-8-12(11(9-10)15(18)24-2)16-25(21,22)14-6-4-3-5-13(14)17(19)20/h3-9,16H,1-2H3.
What are the key properties of methyl 5-methoxy-2-[(2-nitrophenyl)sulfonylamino]benzoate?
methyl 5-methoxy-2-[(2-nitrophenyl)sulfonylamino]benzoate has a molecular weight of 366.35 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methoxy-2-[(2-nitrophenyl)sulfonylamino]benzoate is sourced from PubChem (CID 47077076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).