2,3,4-trifluoro-N-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]benzenesulfonamide

C18H12F4N2O3S — CID 51130893

IUPAC2,3,4-trifluoro-N-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]benzenesulfonamide
SMILESO=S(=O)(NCc1ccnc(Oc2ccc(F)cc2)c1)c1ccc(F)c(F)c1F
InChIInChI=1S/C18H12F4N2O3S/c19-12-1-3-13(4-2-12)27-16-9-11(7-8-23-16)10-24-28(25,26)15-6-5-14(20)17(21)18(15)22/h1-9,24H,10H2
InChIKeyQQEJCMRMAFJRHS-UHFFFAOYSA-N
MW412.36 g/mol
LogP3.91
Rot. Bonds6

About 2,3,4-trifluoro-N-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]benzenesulfonamide

2,3,4-trifluoro-N-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]benzenesulfonamide (PubChem CID 51130893) has the molecular formula C18H12F4N2O3S and a molecular weight of 412.36 g/mol. Its IUPAC name is 2,3,4-trifluoro-N-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name2,3,4-trifluoro-N-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]benzenesulfonamide
PubChem CID51130893
Molecular FormulaC18H12F4N2O3S
Molecular Weight412.36 g/mol
Exact Mass412.05
IUPAC Name2,3,4-trifluoro-N-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]benzenesulfonamide
SMILESO=S(=O)(NCc1ccnc(Oc2ccc(F)cc2)c1)c1ccc(F)c(F)c1F
InChIInChI=1S/C18H12F4N2O3S/c19-12-1-3-13(4-2-12)27-16-9-11(7-8-23-16)10-24-28(25,26)15-6-5-14(20)17(21)18(15)22/h1-9,24H,10H2
InChIKeyQQEJCMRMAFJRHS-UHFFFAOYSA-N
XLogP3.91
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.36
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,4-trifluoro-N-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]benzenesulfonamide?
The IUPAC name of 2,3,4-trifluoro-N-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]benzenesulfonamide (CID 51130893) is 2,3,4-trifluoro-N-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]benzenesulfonamide.
What is the SMILES notation for 2,3,4-trifluoro-N-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]benzenesulfonamide?
The canonical SMILES for 2,3,4-trifluoro-N-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]benzenesulfonamide is O=S(=O)(NCc1ccnc(Oc2ccc(F)cc2)c1)c1ccc(F)c(F)c1F.
What is the InChIKey of 2,3,4-trifluoro-N-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]benzenesulfonamide?
The InChIKey is QQEJCMRMAFJRHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F4N2O3S/c19-12-1-3-13(4-2-12)27-16-9-11(7-8-23-16)10-24-28(25,26)15-6-5-14(20)17(21)18(15)22/h1-9,24H,10H2.
What are the key properties of 2,3,4-trifluoro-N-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]benzenesulfonamide?
2,3,4-trifluoro-N-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]benzenesulfonamide has a molecular weight of 412.36 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-trifluoro-N-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]benzenesulfonamide is sourced from PubChem (CID 51130893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).