4-(4-fluorophenyl)-N-[4-(2-hydroxyethoxy)-3-nitrophenyl]sulfonylbenzamide

C21H17FN2O7S — CID 22730886

IUPAC4-(4-fluorophenyl)-N-[4-(2-hydroxyethoxy)-3-nitrophenyl]sulfonylbenzamide
SMILESO=C(NS(=O)(=O)c1ccc(OCCO)c([N+](=O)[O-])c1)c1ccc(-c2ccc(F)cc2)cc1
InChIInChI=1S/C21H17FN2O7S/c22-17-7-5-15(6-8-17)14-1-3-16(4-2-14)21(26)23-32(29,30)18-9-10-20(31-12-11-25)19(13-18)24(27)28/h1-10,13,25H,11-12H2,(H,23,26)
InChIKeyXVGRJTYNYDBQEY-UHFFFAOYSA-N
MW460.44 g/mol
LogP2.89
Rot. Bonds8

About 4-(4-fluorophenyl)-N-[4-(2-hydroxyethoxy)-3-nitrophenyl]sulfonylbenzamide

4-(4-fluorophenyl)-N-[4-(2-hydroxyethoxy)-3-nitrophenyl]sulfonylbenzamide (PubChem CID 22730886) has the molecular formula C21H17FN2O7S and a molecular weight of 460.44 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-N-[4-(2-hydroxyethoxy)-3-nitrophenyl]sulfonylbenzamide.

Molecular Properties

Compound Name4-(4-fluorophenyl)-N-[4-(2-hydroxyethoxy)-3-nitrophenyl]sulfonylbenzamide
PubChem CID22730886
Molecular FormulaC21H17FN2O7S
Molecular Weight460.44 g/mol
Exact Mass460.07
IUPAC Name4-(4-fluorophenyl)-N-[4-(2-hydroxyethoxy)-3-nitrophenyl]sulfonylbenzamide
SMILESO=C(NS(=O)(=O)c1ccc(OCCO)c([N+](=O)[O-])c1)c1ccc(-c2ccc(F)cc2)cc1
InChIInChI=1S/C21H17FN2O7S/c22-17-7-5-15(6-8-17)14-1-3-16(4-2-14)21(26)23-32(29,30)18-9-10-20(31-12-11-25)19(13-18)24(27)28/h1-10,13,25H,11-12H2,(H,23,26)
InChIKeyXVGRJTYNYDBQEY-UHFFFAOYSA-N
XLogP2.89
TPSA135.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.44
LogP ≤ 52.89
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-N-[4-(2-hydroxyethoxy)-3-nitrophenyl]sulfonylbenzamide?
The IUPAC name of 4-(4-fluorophenyl)-N-[4-(2-hydroxyethoxy)-3-nitrophenyl]sulfonylbenzamide (CID 22730886) is 4-(4-fluorophenyl)-N-[4-(2-hydroxyethoxy)-3-nitrophenyl]sulfonylbenzamide.
What is the SMILES notation for 4-(4-fluorophenyl)-N-[4-(2-hydroxyethoxy)-3-nitrophenyl]sulfonylbenzamide?
The canonical SMILES for 4-(4-fluorophenyl)-N-[4-(2-hydroxyethoxy)-3-nitrophenyl]sulfonylbenzamide is O=C(NS(=O)(=O)c1ccc(OCCO)c([N+](=O)[O-])c1)c1ccc(-c2ccc(F)cc2)cc1.
What is the InChIKey of 4-(4-fluorophenyl)-N-[4-(2-hydroxyethoxy)-3-nitrophenyl]sulfonylbenzamide?
The InChIKey is XVGRJTYNYDBQEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN2O7S/c22-17-7-5-15(6-8-17)14-1-3-16(4-2-14)21(26)23-32(29,30)18-9-10-20(31-12-11-25)19(13-18)24(27)28/h1-10,13,25H,11-12H2,(H,23,26).
What are the key properties of 4-(4-fluorophenyl)-N-[4-(2-hydroxyethoxy)-3-nitrophenyl]sulfonylbenzamide?
4-(4-fluorophenyl)-N-[4-(2-hydroxyethoxy)-3-nitrophenyl]sulfonylbenzamide has a molecular weight of 460.44 g/mol, XLogP of 2.89, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-N-[4-(2-hydroxyethoxy)-3-nitrophenyl]sulfonylbenzamide is sourced from PubChem (CID 22730886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).