4-methyl-3,5-dinitro-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]benzenesulfonamide

C16H14F3N3O7S — CID 30867195

IUPAC4-methyl-3,5-dinitro-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]benzenesulfonamide
SMILESCc1c([N+](=O)[O-])cc(S(=O)(=O)NCCOc2cccc(C(F)(F)F)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H14F3N3O7S/c1-10-14(21(23)24)8-13(9-15(10)22(25)26)30(27,28)20-5-6-29-12-4-2-3-11(7-12)16(17,18)19/h2-4,7-9,20H,5-6H2,1H3
InChIKeyOMTQCORXNZIJIV-UHFFFAOYSA-N
MW449.36 g/mol
LogP3.19
Rot. Bonds8

About 4-methyl-3,5-dinitro-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]benzenesulfonamide

4-methyl-3,5-dinitro-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]benzenesulfonamide (PubChem CID 30867195) has the molecular formula C16H14F3N3O7S and a molecular weight of 449.36 g/mol. Its IUPAC name is 4-methyl-3,5-dinitro-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-3,5-dinitro-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]benzenesulfonamide
PubChem CID30867195
Molecular FormulaC16H14F3N3O7S
Molecular Weight449.36 g/mol
Exact Mass449.05
IUPAC Name4-methyl-3,5-dinitro-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]benzenesulfonamide
SMILESCc1c([N+](=O)[O-])cc(S(=O)(=O)NCCOc2cccc(C(F)(F)F)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H14F3N3O7S/c1-10-14(21(23)24)8-13(9-15(10)22(25)26)30(27,28)20-5-6-29-12-4-2-3-11(7-12)16(17,18)19/h2-4,7-9,20H,5-6H2,1H3
InChIKeyOMTQCORXNZIJIV-UHFFFAOYSA-N
XLogP3.19
TPSA141.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.36
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 4-methyl-3,5-dinitro-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]benzenesulfonamide?
The IUPAC name of 4-methyl-3,5-dinitro-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]benzenesulfonamide (CID 30867195) is 4-methyl-3,5-dinitro-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-3,5-dinitro-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-3,5-dinitro-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]benzenesulfonamide is Cc1c([N+](=O)[O-])cc(S(=O)(=O)NCCOc2cccc(C(F)(F)F)c2)cc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-3,5-dinitro-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]benzenesulfonamide?
The InChIKey is OMTQCORXNZIJIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N3O7S/c1-10-14(21(23)24)8-13(9-15(10)22(25)26)30(27,28)20-5-6-29-12-4-2-3-11(7-12)16(17,18)19/h2-4,7-9,20H,5-6H2,1H3.
What are the key properties of 4-methyl-3,5-dinitro-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]benzenesulfonamide?
4-methyl-3,5-dinitro-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]benzenesulfonamide has a molecular weight of 449.36 g/mol, XLogP of 3.19, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3,5-dinitro-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]benzenesulfonamide is sourced from PubChem (CID 30867195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).