2-ethoxy-4-nitro-N-[3-(trifluoromethoxy)phenyl]benzenesulfonamide

C15H13F3N2O6S — CID 169204758

IUPAC2-ethoxy-4-nitro-N-[3-(trifluoromethoxy)phenyl]benzenesulfonamide
SMILESCCOc1cc([N+](=O)[O-])ccc1S(=O)(=O)Nc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C15H13F3N2O6S/c1-2-25-13-9-11(20(21)22)6-7-14(13)27(23,24)19-10-4-3-5-12(8-10)26-15(16,17)18/h3-9,19H,2H2,1H3
InChIKeyUMKLOPMUBZVIMI-UHFFFAOYSA-N
MW406.34 g/mol
LogP3.69
Rot. Bonds7

About 2-ethoxy-4-nitro-N-[3-(trifluoromethoxy)phenyl]benzenesulfonamide

2-ethoxy-4-nitro-N-[3-(trifluoromethoxy)phenyl]benzenesulfonamide (PubChem CID 169204758) has the molecular formula C15H13F3N2O6S and a molecular weight of 406.34 g/mol. Its IUPAC name is 2-ethoxy-4-nitro-N-[3-(trifluoromethoxy)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name2-ethoxy-4-nitro-N-[3-(trifluoromethoxy)phenyl]benzenesulfonamide
PubChem CID169204758
Molecular FormulaC15H13F3N2O6S
Molecular Weight406.34 g/mol
Exact Mass406.04
IUPAC Name2-ethoxy-4-nitro-N-[3-(trifluoromethoxy)phenyl]benzenesulfonamide
SMILESCCOc1cc([N+](=O)[O-])ccc1S(=O)(=O)Nc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C15H13F3N2O6S/c1-2-25-13-9-11(20(21)22)6-7-14(13)27(23,24)19-10-4-3-5-12(8-10)26-15(16,17)18/h3-9,19H,2H2,1H3
InChIKeyUMKLOPMUBZVIMI-UHFFFAOYSA-N
XLogP3.69
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.34
LogP ≤ 53.69
H-Bond Donors ≤ 51
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

2-ethoxy-4-(methylamino)-N-[3-(trifluoromethoxy)phenyl]benzenesulfonamide
CID 170347385
N-(3-ethoxyphenyl)-2-(trifluoromethoxy)benzenesulfonamide
CID 60534149
2-methoxy-4-nitro-N-[4-(trifluoromethoxy)phenyl]benzenesulfonamide
CID 47062695
N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-3,4-dihydroxybutanamide
CID 169307679
N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-1-hydroxycyclopropane-1-carboxamide
CID 169307922
N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-4-hydroxycyclohexane-1-carboxamide
CID 169308033
N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-4-hydroxy-4-methylcyclohexane-1-carboxamide
CID 169307655
8-ethoxy-N-[3-(trifluoromethoxy)phenyl]quinoline-5-sulfonamide
CID 5186150
(2R)-N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-2-(hydroxymethyl)-3-methylbutanamide
CID 169204494
(2R)-N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-2-(hydroxymethyl)-3-methylpentanamide
CID 169307678
2-cyclopropyl-N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-2-hydroxyacetamide
CID 169308031
N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-1,1-dioxothiane-4-carboxamide
CID 169307841

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-4-nitro-N-[3-(trifluoromethoxy)phenyl]benzenesulfonamide?
The IUPAC name of 2-ethoxy-4-nitro-N-[3-(trifluoromethoxy)phenyl]benzenesulfonamide (CID 169204758) is 2-ethoxy-4-nitro-N-[3-(trifluoromethoxy)phenyl]benzenesulfonamide.
What is the SMILES notation for 2-ethoxy-4-nitro-N-[3-(trifluoromethoxy)phenyl]benzenesulfonamide?
The canonical SMILES for 2-ethoxy-4-nitro-N-[3-(trifluoromethoxy)phenyl]benzenesulfonamide is CCOc1cc([N+](=O)[O-])ccc1S(=O)(=O)Nc1cccc(OC(F)(F)F)c1.
What is the InChIKey of 2-ethoxy-4-nitro-N-[3-(trifluoromethoxy)phenyl]benzenesulfonamide?
The InChIKey is UMKLOPMUBZVIMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N2O6S/c1-2-25-13-9-11(20(21)22)6-7-14(13)27(23,24)19-10-4-3-5-12(8-10)26-15(16,17)18/h3-9,19H,2H2,1H3.
What are the key properties of 2-ethoxy-4-nitro-N-[3-(trifluoromethoxy)phenyl]benzenesulfonamide?
2-ethoxy-4-nitro-N-[3-(trifluoromethoxy)phenyl]benzenesulfonamide has a molecular weight of 406.34 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-4-nitro-N-[3-(trifluoromethoxy)phenyl]benzenesulfonamide is sourced from PubChem (CID 169204758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).