(E)-N-[3-[[1-(pyridin-3-ylmethyl)triazol-4-yl]methoxy]phenyl]-2-[3-(trifluoromethyl)phenyl]ethenesulfonamide

C24H20F3N5O3S — CID 56679016

IUPAC(E)-N-[3-[[1-(pyridin-3-ylmethyl)triazol-4-yl]methoxy]phenyl]-2-[3-(trifluoromethyl)phenyl]ethenesulfonamide
SMILESO=S(=O)(/C=C/c1cccc(C(F)(F)F)c1)Nc1cccc(OCc2cn(Cc3cccnc3)nn2)c1
InChIInChI=1S/C24H20F3N5O3S/c25-24(26,27)20-6-1-4-18(12-20)9-11-36(33,34)30-21-7-2-8-23(13-21)35-17-22-16-32(31-29-22)15-19-5-3-10-28-14-19/h1-14,16,30H,15,17H2/b11-9+
InChIKeyIVBAIDATURZYJB-PKNBQFBNSA-N
MW515.52 g/mol
LogP4.73
Rot. Bonds9

About (E)-N-[3-[[1-(pyridin-3-ylmethyl)triazol-4-yl]methoxy]phenyl]-2-[3-(trifluoromethyl)phenyl]ethenesulfonamide

(E)-N-[3-[[1-(pyridin-3-ylmethyl)triazol-4-yl]methoxy]phenyl]-2-[3-(trifluoromethyl)phenyl]ethenesulfonamide (PubChem CID 56679016) has the molecular formula C24H20F3N5O3S and a molecular weight of 515.52 g/mol. Its IUPAC name is (E)-N-[3-[[1-(pyridin-3-ylmethyl)triazol-4-yl]methoxy]phenyl]-2-[3-(trifluoromethyl)phenyl]ethenesulfonamide.

Molecular Properties

Compound Name(E)-N-[3-[[1-(pyridin-3-ylmethyl)triazol-4-yl]methoxy]phenyl]-2-[3-(trifluoromethyl)phenyl]ethenesulfonamide
PubChem CID56679016
Molecular FormulaC24H20F3N5O3S
Molecular Weight515.52 g/mol
Exact Mass515.12
IUPAC Name(E)-N-[3-[[1-(pyridin-3-ylmethyl)triazol-4-yl]methoxy]phenyl]-2-[3-(trifluoromethyl)phenyl]ethenesulfonamide
SMILESO=S(=O)(/C=C/c1cccc(C(F)(F)F)c1)Nc1cccc(OCc2cn(Cc3cccnc3)nn2)c1
InChIInChI=1S/C24H20F3N5O3S/c25-24(26,27)20-6-1-4-18(12-20)9-11-36(33,34)30-21-7-2-8-23(13-21)35-17-22-16-32(31-29-22)15-19-5-3-10-28-14-19/h1-14,16,30H,15,17H2/b11-9+
InChIKeyIVBAIDATURZYJB-PKNBQFBNSA-N
XLogP4.73
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.52
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[[1-(pyridin-3-ylmethyl)triazol-4-yl]methoxy]phenyl]-2-[3-(trifluoromethyl)phenyl]ethenesulfonamide?
The IUPAC name of (E)-N-[3-[[1-(pyridin-3-ylmethyl)triazol-4-yl]methoxy]phenyl]-2-[3-(trifluoromethyl)phenyl]ethenesulfonamide (CID 56679016) is (E)-N-[3-[[1-(pyridin-3-ylmethyl)triazol-4-yl]methoxy]phenyl]-2-[3-(trifluoromethyl)phenyl]ethenesulfonamide.
What is the SMILES notation for (E)-N-[3-[[1-(pyridin-3-ylmethyl)triazol-4-yl]methoxy]phenyl]-2-[3-(trifluoromethyl)phenyl]ethenesulfonamide?
The canonical SMILES for (E)-N-[3-[[1-(pyridin-3-ylmethyl)triazol-4-yl]methoxy]phenyl]-2-[3-(trifluoromethyl)phenyl]ethenesulfonamide is O=S(=O)(/C=C/c1cccc(C(F)(F)F)c1)Nc1cccc(OCc2cn(Cc3cccnc3)nn2)c1.
What is the InChIKey of (E)-N-[3-[[1-(pyridin-3-ylmethyl)triazol-4-yl]methoxy]phenyl]-2-[3-(trifluoromethyl)phenyl]ethenesulfonamide?
The InChIKey is IVBAIDATURZYJB-PKNBQFBNSA-N. The full InChI is InChI=1S/C24H20F3N5O3S/c25-24(26,27)20-6-1-4-18(12-20)9-11-36(33,34)30-21-7-2-8-23(13-21)35-17-22-16-32(31-29-22)15-19-5-3-10-28-14-19/h1-14,16,30H,15,17H2/b11-9+.
What are the key properties of (E)-N-[3-[[1-(pyridin-3-ylmethyl)triazol-4-yl]methoxy]phenyl]-2-[3-(trifluoromethyl)phenyl]ethenesulfonamide?
(E)-N-[3-[[1-(pyridin-3-ylmethyl)triazol-4-yl]methoxy]phenyl]-2-[3-(trifluoromethyl)phenyl]ethenesulfonamide has a molecular weight of 515.52 g/mol, XLogP of 4.73, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[[1-(pyridin-3-ylmethyl)triazol-4-yl]methoxy]phenyl]-2-[3-(trifluoromethyl)phenyl]ethenesulfonamide is sourced from PubChem (CID 56679016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).