2-nitro-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]benzenesulfonamide

C15H13F3N2O5S — CID 30867192

IUPAC2-nitro-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]benzenesulfonamide
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)NCCOc1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H13F3N2O5S/c16-15(17,18)11-4-3-5-12(10-11)25-9-8-19-26(23,24)14-7-2-1-6-13(14)20(21)22/h1-7,10,19H,8-9H2
InChIKeyKMNQOLJULGSRLT-UHFFFAOYSA-N
MW390.34 g/mol
LogP2.97
Rot. Bonds7

About 2-nitro-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]benzenesulfonamide

2-nitro-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]benzenesulfonamide (PubChem CID 30867192) has the molecular formula C15H13F3N2O5S and a molecular weight of 390.34 g/mol. Its IUPAC name is 2-nitro-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name2-nitro-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]benzenesulfonamide
PubChem CID30867192
Molecular FormulaC15H13F3N2O5S
Molecular Weight390.34 g/mol
Exact Mass390.05
IUPAC Name2-nitro-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]benzenesulfonamide
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)NCCOc1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H13F3N2O5S/c16-15(17,18)11-4-3-5-12(10-11)25-9-8-19-26(23,24)14-7-2-1-6-13(14)20(21)22/h1-7,10,19H,8-9H2
InChIKeyKMNQOLJULGSRLT-UHFFFAOYSA-N
XLogP2.97
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.34
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 2-nitro-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]benzenesulfonamide?
The IUPAC name of 2-nitro-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]benzenesulfonamide (CID 30867192) is 2-nitro-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]benzenesulfonamide.
What is the SMILES notation for 2-nitro-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]benzenesulfonamide?
The canonical SMILES for 2-nitro-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]benzenesulfonamide is O=[N+]([O-])c1ccccc1S(=O)(=O)NCCOc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-nitro-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]benzenesulfonamide?
The InChIKey is KMNQOLJULGSRLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N2O5S/c16-15(17,18)11-4-3-5-12(10-11)25-9-8-19-26(23,24)14-7-2-1-6-13(14)20(21)22/h1-7,10,19H,8-9H2.
What are the key properties of 2-nitro-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]benzenesulfonamide?
2-nitro-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]benzenesulfonamide has a molecular weight of 390.34 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]benzenesulfonamide is sourced from PubChem (CID 30867192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).