N-[4-(4-benzylphenoxy)phenyl]-1,1,1-trifluoro-N-(pyridin-3-ylmethyl)methanesulfonamide

C26H21F3N2O3S — CID 10300494

IUPACN-[4-(4-benzylphenoxy)phenyl]-1,1,1-trifluoro-N-(pyridin-3-ylmethyl)methanesulfonamide
SMILESO=S(=O)(N(Cc1cccnc1)c1ccc(Oc2ccc(Cc3ccccc3)cc2)cc1)C(F)(F)F
InChIInChI=1S/C26H21F3N2O3S/c27-26(28,29)35(32,33)31(19-22-7-4-16-30-18-22)23-10-14-25(15-11-23)34-24-12-8-21(9-13-24)17-20-5-2-1-3-6-20/h1-16,18H,17,19H2
InChIKeyDJTGAEHMMHAKEB-UHFFFAOYSA-N
MW498.53 g/mol
LogP6.32
Rot. Bonds8

About N-[4-(4-benzylphenoxy)phenyl]-1,1,1-trifluoro-N-(pyridin-3-ylmethyl)methanesulfonamide

N-[4-(4-benzylphenoxy)phenyl]-1,1,1-trifluoro-N-(pyridin-3-ylmethyl)methanesulfonamide (PubChem CID 10300494) has the molecular formula C26H21F3N2O3S and a molecular weight of 498.53 g/mol. Its IUPAC name is N-[4-(4-benzylphenoxy)phenyl]-1,1,1-trifluoro-N-(pyridin-3-ylmethyl)methanesulfonamide.

Molecular Properties

Compound NameN-[4-(4-benzylphenoxy)phenyl]-1,1,1-trifluoro-N-(pyridin-3-ylmethyl)methanesulfonamide
PubChem CID10300494
Molecular FormulaC26H21F3N2O3S
Molecular Weight498.53 g/mol
Exact Mass498.12
IUPAC NameN-[4-(4-benzylphenoxy)phenyl]-1,1,1-trifluoro-N-(pyridin-3-ylmethyl)methanesulfonamide
SMILESO=S(=O)(N(Cc1cccnc1)c1ccc(Oc2ccc(Cc3ccccc3)cc2)cc1)C(F)(F)F
InChIInChI=1S/C26H21F3N2O3S/c27-26(28,29)35(32,33)31(19-22-7-4-16-30-18-22)23-10-14-25(15-11-23)34-24-12-8-21(9-13-24)17-20-5-2-1-3-6-20/h1-16,18H,17,19H2
InChIKeyDJTGAEHMMHAKEB-UHFFFAOYSA-N
XLogP6.32
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.53
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-benzylphenoxy)phenyl]-1,1,1-trifluoro-N-(pyridin-3-ylmethyl)methanesulfonamide?
The IUPAC name of N-[4-(4-benzylphenoxy)phenyl]-1,1,1-trifluoro-N-(pyridin-3-ylmethyl)methanesulfonamide (CID 10300494) is N-[4-(4-benzylphenoxy)phenyl]-1,1,1-trifluoro-N-(pyridin-3-ylmethyl)methanesulfonamide.
What is the SMILES notation for N-[4-(4-benzylphenoxy)phenyl]-1,1,1-trifluoro-N-(pyridin-3-ylmethyl)methanesulfonamide?
The canonical SMILES for N-[4-(4-benzylphenoxy)phenyl]-1,1,1-trifluoro-N-(pyridin-3-ylmethyl)methanesulfonamide is O=S(=O)(N(Cc1cccnc1)c1ccc(Oc2ccc(Cc3ccccc3)cc2)cc1)C(F)(F)F.
What is the InChIKey of N-[4-(4-benzylphenoxy)phenyl]-1,1,1-trifluoro-N-(pyridin-3-ylmethyl)methanesulfonamide?
The InChIKey is DJTGAEHMMHAKEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N2O3S/c27-26(28,29)35(32,33)31(19-22-7-4-16-30-18-22)23-10-14-25(15-11-23)34-24-12-8-21(9-13-24)17-20-5-2-1-3-6-20/h1-16,18H,17,19H2.
What are the key properties of N-[4-(4-benzylphenoxy)phenyl]-1,1,1-trifluoro-N-(pyridin-3-ylmethyl)methanesulfonamide?
N-[4-(4-benzylphenoxy)phenyl]-1,1,1-trifluoro-N-(pyridin-3-ylmethyl)methanesulfonamide has a molecular weight of 498.53 g/mol, XLogP of 6.32, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-benzylphenoxy)phenyl]-1,1,1-trifluoro-N-(pyridin-3-ylmethyl)methanesulfonamide is sourced from PubChem (CID 10300494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).