N-[4-(4-benzylphenoxy)phenyl]-2,2,2-trifluoro-N-(pyridin-3-ylmethyl)ethanesulfonamide

C27H23F3N2O3S — CID 10207812

IUPACN-[4-(4-benzylphenoxy)phenyl]-2,2,2-trifluoro-N-(pyridin-3-ylmethyl)ethanesulfonamide
SMILESO=S(=O)(CC(F)(F)F)N(Cc1cccnc1)c1ccc(Oc2ccc(Cc3ccccc3)cc2)cc1
InChIInChI=1S/C27H23F3N2O3S/c28-27(29,30)20-36(33,34)32(19-23-7-4-16-31-18-23)24-10-14-26(15-11-24)35-25-12-8-22(9-13-25)17-21-5-2-1-3-6-21/h1-16,18H,17,19-20H2
InChIKeyFQKCMPTYJCGLSP-UHFFFAOYSA-N
MW512.55 g/mol
LogP6.36
Rot. Bonds9

About N-[4-(4-benzylphenoxy)phenyl]-2,2,2-trifluoro-N-(pyridin-3-ylmethyl)ethanesulfonamide

N-[4-(4-benzylphenoxy)phenyl]-2,2,2-trifluoro-N-(pyridin-3-ylmethyl)ethanesulfonamide (PubChem CID 10207812) has the molecular formula C27H23F3N2O3S and a molecular weight of 512.55 g/mol. Its IUPAC name is N-[4-(4-benzylphenoxy)phenyl]-2,2,2-trifluoro-N-(pyridin-3-ylmethyl)ethanesulfonamide.

Molecular Properties

Compound NameN-[4-(4-benzylphenoxy)phenyl]-2,2,2-trifluoro-N-(pyridin-3-ylmethyl)ethanesulfonamide
PubChem CID10207812
Molecular FormulaC27H23F3N2O3S
Molecular Weight512.55 g/mol
Exact Mass512.14
IUPAC NameN-[4-(4-benzylphenoxy)phenyl]-2,2,2-trifluoro-N-(pyridin-3-ylmethyl)ethanesulfonamide
SMILESO=S(=O)(CC(F)(F)F)N(Cc1cccnc1)c1ccc(Oc2ccc(Cc3ccccc3)cc2)cc1
InChIInChI=1S/C27H23F3N2O3S/c28-27(29,30)20-36(33,34)32(19-23-7-4-16-31-18-23)24-10-14-26(15-11-24)35-25-12-8-22(9-13-25)17-21-5-2-1-3-6-21/h1-16,18H,17,19-20H2
InChIKeyFQKCMPTYJCGLSP-UHFFFAOYSA-N
XLogP6.36
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.55
LogP ≤ 56.36
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]-2,2,2-trifluoro-N-(pyridin-3-ylmethyl)ethanesulfonamide?
The IUPAC name of N-[4-(4-benzylphenoxy)phenyl]-2,2,2-trifluoro-N-(pyridin-3-ylmethyl)ethanesulfonamide (CID 10207812) is N-[4-(4-benzylphenoxy)phenyl]-2,2,2-trifluoro-N-(pyridin-3-ylmethyl)ethanesulfonamide.
What is the SMILES notation for N-[4-(4-benzylphenoxy)phenyl]-2,2,2-trifluoro-N-(pyridin-3-ylmethyl)ethanesulfonamide?
The canonical SMILES for N-[4-(4-benzylphenoxy)phenyl]-2,2,2-trifluoro-N-(pyridin-3-ylmethyl)ethanesulfonamide is O=S(=O)(CC(F)(F)F)N(Cc1cccnc1)c1ccc(Oc2ccc(Cc3ccccc3)cc2)cc1.
What is the InChIKey of N-[4-(4-benzylphenoxy)phenyl]-2,2,2-trifluoro-N-(pyridin-3-ylmethyl)ethanesulfonamide?
The InChIKey is FQKCMPTYJCGLSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N2O3S/c28-27(29,30)20-36(33,34)32(19-23-7-4-16-31-18-23)24-10-14-26(15-11-24)35-25-12-8-22(9-13-25)17-21-5-2-1-3-6-21/h1-16,18H,17,19-20H2.
What are the key properties of N-[4-(4-benzylphenoxy)phenyl]-2,2,2-trifluoro-N-(pyridin-3-ylmethyl)ethanesulfonamide?
N-[4-(4-benzylphenoxy)phenyl]-2,2,2-trifluoro-N-(pyridin-3-ylmethyl)ethanesulfonamide has a molecular weight of 512.55 g/mol, XLogP of 6.36, 9 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]-2,2,2-trifluoro-N-(pyridin-3-ylmethyl)ethanesulfonamide is sourced from PubChem (CID 10207812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).