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

C27H23F3N2O4S — CID 10165299

IUPAC2,2,2-trifluoro-N-[4-(4-phenylmethoxyphenoxy)phenyl]-N-(pyridin-2-ylmethyl)ethanesulfonamide
SMILESO=S(=O)(CC(F)(F)F)N(Cc1ccccn1)c1ccc(Oc2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C27H23F3N2O4S/c28-27(29,30)20-37(33,34)32(18-22-8-4-5-17-31-22)23-9-11-25(12-10-23)36-26-15-13-24(14-16-26)35-19-21-6-2-1-3-7-21/h1-17H,18-20H2
InChIKeyNVEMAHURBDOYJK-UHFFFAOYSA-N
MW528.55 g/mol
LogP6.35
Rot. Bonds10

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

2,2,2-trifluoro-N-[4-(4-phenylmethoxyphenoxy)phenyl]-N-(pyridin-2-ylmethyl)ethanesulfonamide (PubChem CID 10165299) has the molecular formula C27H23F3N2O4S and a molecular weight of 528.55 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[4-(4-phenylmethoxyphenoxy)phenyl]-N-(pyridin-2-ylmethyl)ethanesulfonamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[4-(4-phenylmethoxyphenoxy)phenyl]-N-(pyridin-2-ylmethyl)ethanesulfonamide
PubChem CID10165299
Molecular FormulaC27H23F3N2O4S
Molecular Weight528.55 g/mol
Exact Mass528.13
IUPAC Name2,2,2-trifluoro-N-[4-(4-phenylmethoxyphenoxy)phenyl]-N-(pyridin-2-ylmethyl)ethanesulfonamide
SMILESO=S(=O)(CC(F)(F)F)N(Cc1ccccn1)c1ccc(Oc2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C27H23F3N2O4S/c28-27(29,30)20-37(33,34)32(18-22-8-4-5-17-31-22)23-9-11-25(12-10-23)36-26-15-13-24(14-16-26)35-19-21-6-2-1-3-7-21/h1-17H,18-20H2
InChIKeyNVEMAHURBDOYJK-UHFFFAOYSA-N
XLogP6.35
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.55
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[4-(4-phenylmethoxyphenoxy)phenyl]-N-(pyridin-2-ylmethyl)ethanesulfonamide?
The IUPAC name of 2,2,2-trifluoro-N-[4-(4-phenylmethoxyphenoxy)phenyl]-N-(pyridin-2-ylmethyl)ethanesulfonamide (CID 10165299) is 2,2,2-trifluoro-N-[4-(4-phenylmethoxyphenoxy)phenyl]-N-(pyridin-2-ylmethyl)ethanesulfonamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[4-(4-phenylmethoxyphenoxy)phenyl]-N-(pyridin-2-ylmethyl)ethanesulfonamide?
The canonical SMILES for 2,2,2-trifluoro-N-[4-(4-phenylmethoxyphenoxy)phenyl]-N-(pyridin-2-ylmethyl)ethanesulfonamide is O=S(=O)(CC(F)(F)F)N(Cc1ccccn1)c1ccc(Oc2ccc(OCc3ccccc3)cc2)cc1.
What is the InChIKey of 2,2,2-trifluoro-N-[4-(4-phenylmethoxyphenoxy)phenyl]-N-(pyridin-2-ylmethyl)ethanesulfonamide?
The InChIKey is NVEMAHURBDOYJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N2O4S/c28-27(29,30)20-37(33,34)32(18-22-8-4-5-17-31-22)23-9-11-25(12-10-23)36-26-15-13-24(14-16-26)35-19-21-6-2-1-3-7-21/h1-17H,18-20H2.
What are the key properties of 2,2,2-trifluoro-N-[4-(4-phenylmethoxyphenoxy)phenyl]-N-(pyridin-2-ylmethyl)ethanesulfonamide?
2,2,2-trifluoro-N-[4-(4-phenylmethoxyphenoxy)phenyl]-N-(pyridin-2-ylmethyl)ethanesulfonamide has a molecular weight of 528.55 g/mol, XLogP of 6.35, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[4-(4-phenylmethoxyphenoxy)phenyl]-N-(pyridin-2-ylmethyl)ethanesulfonamide is sourced from PubChem (CID 10165299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).