N-[[2-ethoxy-4-(2-fluorophenyl)-3-pyridinyl]methyl]-3,5-bis(trifluoromethyl)benzenesulfonamide

C22H17F7N2O3S — CID 73357022

IUPACN-[[2-ethoxy-4-(2-fluorophenyl)-3-pyridinyl]methyl]-3,5-bis(trifluoromethyl)benzenesulfonamide
SMILESCCOc1nccc(-c2ccccc2F)c1CNS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H17F7N2O3S/c1-2-34-20-18(16(7-8-30-20)17-5-3-4-6-19(17)23)12-31-35(32,33)15-10-13(21(24,25)26)9-14(11-15)22(27,28)29/h3-11,31H,2,12H2,1H3
InChIKeyFOWUUIYYOKPXQJ-UHFFFAOYSA-N
MW522.44 g/mol
LogP5.80
Rot. Bonds7

About N-[[2-ethoxy-4-(2-fluorophenyl)-3-pyridinyl]methyl]-3,5-bis(trifluoromethyl)benzenesulfonamide

N-[[2-ethoxy-4-(2-fluorophenyl)-3-pyridinyl]methyl]-3,5-bis(trifluoromethyl)benzenesulfonamide (PubChem CID 73357022) has the molecular formula C22H17F7N2O3S and a molecular weight of 522.44 g/mol. Its IUPAC name is N-[[2-ethoxy-4-(2-fluorophenyl)-3-pyridinyl]methyl]-3,5-bis(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[[2-ethoxy-4-(2-fluorophenyl)-3-pyridinyl]methyl]-3,5-bis(trifluoromethyl)benzenesulfonamide
PubChem CID73357022
Molecular FormulaC22H17F7N2O3S
Molecular Weight522.44 g/mol
Exact Mass522.08
IUPAC NameN-[[2-ethoxy-4-(2-fluorophenyl)-3-pyridinyl]methyl]-3,5-bis(trifluoromethyl)benzenesulfonamide
SMILESCCOc1nccc(-c2ccccc2F)c1CNS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H17F7N2O3S/c1-2-34-20-18(16(7-8-30-20)17-5-3-4-6-19(17)23)12-31-35(32,33)15-10-13(21(24,25)26)9-14(11-15)22(27,28)29/h3-11,31H,2,12H2,1H3
InChIKeyFOWUUIYYOKPXQJ-UHFFFAOYSA-N
XLogP5.80
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.44
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[2-ethoxy-4-(2-fluorophenyl)-3-pyridinyl]methyl]-3,5-bis(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[[2-ethoxy-4-(2-fluorophenyl)-3-pyridinyl]methyl]-3,5-bis(trifluoromethyl)benzenesulfonamide (CID 73357022) is N-[[2-ethoxy-4-(2-fluorophenyl)-3-pyridinyl]methyl]-3,5-bis(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[[2-ethoxy-4-(2-fluorophenyl)-3-pyridinyl]methyl]-3,5-bis(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[[2-ethoxy-4-(2-fluorophenyl)-3-pyridinyl]methyl]-3,5-bis(trifluoromethyl)benzenesulfonamide is CCOc1nccc(-c2ccccc2F)c1CNS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[[2-ethoxy-4-(2-fluorophenyl)-3-pyridinyl]methyl]-3,5-bis(trifluoromethyl)benzenesulfonamide?
The InChIKey is FOWUUIYYOKPXQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F7N2O3S/c1-2-34-20-18(16(7-8-30-20)17-5-3-4-6-19(17)23)12-31-35(32,33)15-10-13(21(24,25)26)9-14(11-15)22(27,28)29/h3-11,31H,2,12H2,1H3.
What are the key properties of N-[[2-ethoxy-4-(2-fluorophenyl)-3-pyridinyl]methyl]-3,5-bis(trifluoromethyl)benzenesulfonamide?
N-[[2-ethoxy-4-(2-fluorophenyl)-3-pyridinyl]methyl]-3,5-bis(trifluoromethyl)benzenesulfonamide has a molecular weight of 522.44 g/mol, XLogP of 5.80, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-ethoxy-4-(2-fluorophenyl)-3-pyridinyl]methyl]-3,5-bis(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 73357022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).