2,2,2-trifluoro-N-(3-phenylmethoxyphenyl)-N-(pyridin-3-ylmethyl)ethanesulfonamide

C21H19F3N2O3S — CID 23521692

IUPAC2,2,2-trifluoro-N-(3-phenylmethoxyphenyl)-N-(pyridin-3-ylmethyl)ethanesulfonamide
SMILESO=S(=O)(CC(F)(F)F)N(Cc1cccnc1)c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C21H19F3N2O3S/c22-21(23,24)16-30(27,28)26(14-18-8-5-11-25-13-18)19-9-4-10-20(12-19)29-15-17-6-2-1-3-7-17/h1-13H,14-16H2
InChIKeyMSNGUHAVZJGMLL-UHFFFAOYSA-N
MW436.46 g/mol
LogP4.56
Rot. Bonds8

About 2,2,2-trifluoro-N-(3-phenylmethoxyphenyl)-N-(pyridin-3-ylmethyl)ethanesulfonamide

2,2,2-trifluoro-N-(3-phenylmethoxyphenyl)-N-(pyridin-3-ylmethyl)ethanesulfonamide (PubChem CID 23521692) has the molecular formula C21H19F3N2O3S and a molecular weight of 436.46 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-(3-phenylmethoxyphenyl)-N-(pyridin-3-ylmethyl)ethanesulfonamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-(3-phenylmethoxyphenyl)-N-(pyridin-3-ylmethyl)ethanesulfonamide
PubChem CID23521692
Molecular FormulaC21H19F3N2O3S
Molecular Weight436.46 g/mol
Exact Mass436.11
IUPAC Name2,2,2-trifluoro-N-(3-phenylmethoxyphenyl)-N-(pyridin-3-ylmethyl)ethanesulfonamide
SMILESO=S(=O)(CC(F)(F)F)N(Cc1cccnc1)c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C21H19F3N2O3S/c22-21(23,24)16-30(27,28)26(14-18-8-5-11-25-13-18)19-9-4-10-20(12-19)29-15-17-6-2-1-3-7-17/h1-13H,14-16H2
InChIKeyMSNGUHAVZJGMLL-UHFFFAOYSA-N
XLogP4.56
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,2,2-Trifluoro-N-(4-(2-methoxyphenoxy)phenyl)-N-(3-pyridinylmethyl)ethanesulfonamide
CID 9825084
2,2,2-trifluoro-N-(3-pentan-2-yloxyphenyl)-N-(pyridin-3-ylmethyl)ethanesulfonamide
CID 11362035
cyPPTS
CID 44335556
2-(3-fluoro-5-pyridin-2-yloxyphenyl)-3H-1,2-benzothiazole 1,1-dioxide
CID 86280676
4-[2-(3-Benzenesulfonylamino-5-methyl-phenoxy)-ethylamino]-pyridinium
CID 448956
3-Mppts
CID 10275802
2,2,2-trifluoro-N-(3-pentan-2-yloxyphenyl)-N-(pyrimidin-5-ylmethyl)ethanesulfonamide
CID 10093408
2,2,2-trifluoro-N-(3-phenoxyphenyl)-N-(pyrimidin-5-ylmethyl)ethanesulfonamide
CID 11531912
2,2,2-trifluoro-N-[3-(2-fluorophenoxy)phenyl]-N-(pyrimidin-5-ylmethyl)ethanesulfonamide
CID 11568407
2,2,2-trifluoro-N-[3-(2-methylphenoxy)phenyl]-N-(pyrimidin-5-ylmethyl)ethanesulfonamide
CID 11582941
2,2,2-Trifluoro-ethanesulfonic acid pyridin-3-ylmethyl-(3-trifluoromethoxy-phenyl)-amide
CID 23521659
Ethanesulfonic acid (3-benzyloxy-phenyl)-pyridin-3-ylmethyl-amide
CID 23521693

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-(3-phenylmethoxyphenyl)-N-(pyridin-3-ylmethyl)ethanesulfonamide?
The IUPAC name of 2,2,2-trifluoro-N-(3-phenylmethoxyphenyl)-N-(pyridin-3-ylmethyl)ethanesulfonamide (CID 23521692) is 2,2,2-trifluoro-N-(3-phenylmethoxyphenyl)-N-(pyridin-3-ylmethyl)ethanesulfonamide.
What is the SMILES notation for 2,2,2-trifluoro-N-(3-phenylmethoxyphenyl)-N-(pyridin-3-ylmethyl)ethanesulfonamide?
The canonical SMILES for 2,2,2-trifluoro-N-(3-phenylmethoxyphenyl)-N-(pyridin-3-ylmethyl)ethanesulfonamide is O=S(=O)(CC(F)(F)F)N(Cc1cccnc1)c1cccc(OCc2ccccc2)c1.
What is the InChIKey of 2,2,2-trifluoro-N-(3-phenylmethoxyphenyl)-N-(pyridin-3-ylmethyl)ethanesulfonamide?
The InChIKey is MSNGUHAVZJGMLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2O3S/c22-21(23,24)16-30(27,28)26(14-18-8-5-11-25-13-18)19-9-4-10-20(12-19)29-15-17-6-2-1-3-7-17/h1-13H,14-16H2.
What are the key properties of 2,2,2-trifluoro-N-(3-phenylmethoxyphenyl)-N-(pyridin-3-ylmethyl)ethanesulfonamide?
2,2,2-trifluoro-N-(3-phenylmethoxyphenyl)-N-(pyridin-3-ylmethyl)ethanesulfonamide has a molecular weight of 436.46 g/mol, XLogP of 4.56, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-(3-phenylmethoxyphenyl)-N-(pyridin-3-ylmethyl)ethanesulfonamide is sourced from PubChem (CID 23521692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).