(4-methoxy-2-nitrophenyl) 5-(diethylsulfamoyl)-2-fluorobenzoate

C18H19FN2O7S — CID 55340511

IUPAC(4-methoxy-2-nitrophenyl) 5-(diethylsulfamoyl)-2-fluorobenzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(F)c(C(=O)Oc2ccc(OC)cc2[N+](=O)[O-])c1
InChIInChI=1S/C18H19FN2O7S/c1-4-20(5-2)29(25,26)13-7-8-15(19)14(11-13)18(22)28-17-9-6-12(27-3)10-16(17)21(23)24/h6-11H,4-5H2,1-3H3
InChIKeyKWTOUXLYEZIIAH-UHFFFAOYSA-N
MW426.42 g/mol
LogP2.99
Rot. Bonds8

About (4-methoxy-2-nitrophenyl) 5-(diethylsulfamoyl)-2-fluorobenzoate

(4-methoxy-2-nitrophenyl) 5-(diethylsulfamoyl)-2-fluorobenzoate (PubChem CID 55340511) has the molecular formula C18H19FN2O7S and a molecular weight of 426.42 g/mol. Its IUPAC name is (4-methoxy-2-nitrophenyl) 5-(diethylsulfamoyl)-2-fluorobenzoate.

Molecular Properties

Compound Name(4-methoxy-2-nitrophenyl) 5-(diethylsulfamoyl)-2-fluorobenzoate
PubChem CID55340511
Molecular FormulaC18H19FN2O7S
Molecular Weight426.42 g/mol
Exact Mass426.09
IUPAC Name(4-methoxy-2-nitrophenyl) 5-(diethylsulfamoyl)-2-fluorobenzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(F)c(C(=O)Oc2ccc(OC)cc2[N+](=O)[O-])c1
InChIInChI=1S/C18H19FN2O7S/c1-4-20(5-2)29(25,26)13-7-8-15(19)14(11-13)18(22)28-17-9-6-12(27-3)10-16(17)21(23)24/h6-11H,4-5H2,1-3H3
InChIKeyKWTOUXLYEZIIAH-UHFFFAOYSA-N
XLogP2.99
TPSA116.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.42
LogP ≤ 52.99
H-Bond Donors ≤ 50
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-methoxyphenyl)methyl 5-(diethylsulfamoyl)-2-fluorobenzoate
CID 16578035
(4-methoxycarbonylphenyl) 5-(diethylsulfamoyl)-2-fluorobenzoate
CID 8961276
N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-4-fluoro-3-nitrobenzenesulfonamide
CID 8801352
(4-methoxy-2-nitrophenyl) 5-fluoro-2-methylbenzoate
CID 55478552
(4-methoxy-2-nitrophenyl) propanoate
CID 58225888
(4-methoxy-2-nitrophenyl) 2-iodobenzoate
CID 55340774
N-(4-chloro-2-nitrophenyl)-5-(diethylsulfamoyl)-2-methoxybenzamide
CID 19257773
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate
CID 55309834
(4-chlorophenyl) 2-chloro-5-(diethylsulfamoyl)benzoate
CID 1330481
2-[4-(diethylsulfamoyl)-2-nitrophenoxy]acetate
CID 7127670
5-(diethylsulfamoyl)-2-fluoro-N-(3-methoxyphenyl)benzamide
CID 26914540
N-cyclopropyl-5-(diethylsulfamoyl)-2-fluoro-N-[(4-methoxyphenyl)methyl]benzamide
CID 31425302

Frequently Asked Questions

What is the IUPAC name of (4-methoxy-2-nitrophenyl) 5-(diethylsulfamoyl)-2-fluorobenzoate?
The IUPAC name of (4-methoxy-2-nitrophenyl) 5-(diethylsulfamoyl)-2-fluorobenzoate (CID 55340511) is (4-methoxy-2-nitrophenyl) 5-(diethylsulfamoyl)-2-fluorobenzoate.
What is the SMILES notation for (4-methoxy-2-nitrophenyl) 5-(diethylsulfamoyl)-2-fluorobenzoate?
The canonical SMILES for (4-methoxy-2-nitrophenyl) 5-(diethylsulfamoyl)-2-fluorobenzoate is CCN(CC)S(=O)(=O)c1ccc(F)c(C(=O)Oc2ccc(OC)cc2[N+](=O)[O-])c1.
What is the InChIKey of (4-methoxy-2-nitrophenyl) 5-(diethylsulfamoyl)-2-fluorobenzoate?
The InChIKey is KWTOUXLYEZIIAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O7S/c1-4-20(5-2)29(25,26)13-7-8-15(19)14(11-13)18(22)28-17-9-6-12(27-3)10-16(17)21(23)24/h6-11H,4-5H2,1-3H3.
What are the key properties of (4-methoxy-2-nitrophenyl) 5-(diethylsulfamoyl)-2-fluorobenzoate?
(4-methoxy-2-nitrophenyl) 5-(diethylsulfamoyl)-2-fluorobenzoate has a molecular weight of 426.42 g/mol, XLogP of 2.99, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxy-2-nitrophenyl) 5-(diethylsulfamoyl)-2-fluorobenzoate is sourced from PubChem (CID 55340511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).