(2-oxooxolan-3-yl) 3-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzoate

C18H16N2O9S — CID 4131644

IUPAC(2-oxooxolan-3-yl) 3-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzoate
SMILESCOc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1cccc(C(=O)OC2CCOC2=O)c1
InChIInChI=1S/C18H16N2O9S/c1-27-15-6-5-12(20(23)24)10-14(15)19-30(25,26)13-4-2-3-11(9-13)17(21)29-16-7-8-28-18(16)22/h2-6,9-10,16,19H,7-8H2,1H3
InChIKeyRZOJVULTFKIQGJ-UHFFFAOYSA-N
MW436.40 g/mol
LogP1.88
Rot. Bonds7

About (2-oxooxolan-3-yl) 3-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzoate

(2-oxooxolan-3-yl) 3-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzoate (PubChem CID 4131644) has the molecular formula C18H16N2O9S and a molecular weight of 436.40 g/mol. Its IUPAC name is (2-oxooxolan-3-yl) 3-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name(2-oxooxolan-3-yl) 3-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzoate
PubChem CID4131644
Molecular FormulaC18H16N2O9S
Molecular Weight436.40 g/mol
Exact Mass436.06
IUPAC Name(2-oxooxolan-3-yl) 3-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzoate
SMILESCOc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1cccc(C(=O)OC2CCOC2=O)c1
InChIInChI=1S/C18H16N2O9S/c1-27-15-6-5-12(20(23)24)10-14(15)19-30(25,26)13-4-2-3-11(9-13)17(21)29-16-7-8-28-18(16)22/h2-6,9-10,16,19H,7-8H2,1H3
InChIKeyRZOJVULTFKIQGJ-UHFFFAOYSA-N
XLogP1.88
TPSA151.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.40
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

3-[(2-Methoxy-5-nitrophenyl)sulfamoyl]benzoic acid
CID 3865487
4-Methoxy-3-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzoic acid
CID 2385985
2-Fluoro-5-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzoic acid
CID 2356966
4-[(2-Methoxy-5-nitrophenyl)sulfamoyl]benzoic acid
CID 2356961
[1-(2,4-Dimethoxyphenyl)-1-oxopropan-2-yl] 3-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzoate
CID 3496117
[2-(2-Fluoro-5-nitroanilino)-2-oxoethyl] 3-[(4-methoxyphenyl)sulfamoyl]benzoate
CID 2117738
[2-(4-Fluoro-3-nitroanilino)-2-oxoethyl] 3-[(2-methoxyphenyl)sulfamoyl]benzoate
CID 2127191
[2-(2-Methoxy-5-nitroanilino)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 2355089
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 5-[(4-fluorophenyl)sulfamoyl]-2-methylbenzoate
CID 2375486
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 5-[(4-fluorophenyl)sulfamoyl]-2-methylbenzoate
CID 2375488
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzoate
CID 2575925
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzoate
CID 2575930

Frequently Asked Questions

What is the IUPAC name of (2-oxooxolan-3-yl) 3-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzoate?
The IUPAC name of (2-oxooxolan-3-yl) 3-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzoate (CID 4131644) is (2-oxooxolan-3-yl) 3-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzoate.
What is the SMILES notation for (2-oxooxolan-3-yl) 3-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzoate?
The canonical SMILES for (2-oxooxolan-3-yl) 3-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzoate is COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1cccc(C(=O)OC2CCOC2=O)c1.
What is the InChIKey of (2-oxooxolan-3-yl) 3-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzoate?
The InChIKey is RZOJVULTFKIQGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O9S/c1-27-15-6-5-12(20(23)24)10-14(15)19-30(25,26)13-4-2-3-11(9-13)17(21)29-16-7-8-28-18(16)22/h2-6,9-10,16,19H,7-8H2,1H3.
What are the key properties of (2-oxooxolan-3-yl) 3-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzoate?
(2-oxooxolan-3-yl) 3-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzoate has a molecular weight of 436.40 g/mol, XLogP of 1.88, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxooxolan-3-yl) 3-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzoate is sourced from PubChem (CID 4131644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).