2,2,2-trifluoro-N-(3-pentan-2-yloxyphenyl)-N-(pyrimidin-5-ylmethyl)ethanesulfonamide

C18H22F3N3O3S — CID 10093408

IUPAC2,2,2-trifluoro-N-(3-pentan-2-yloxyphenyl)-N-(pyrimidin-5-ylmethyl)ethanesulfonamide
SMILESCCCC(C)Oc1cccc(N(Cc2cncnc2)S(=O)(=O)CC(F)(F)F)c1
InChIInChI=1S/C18H22F3N3O3S/c1-3-5-14(2)27-17-7-4-6-16(8-17)24(11-15-9-22-13-23-10-15)28(25,26)12-18(19,20)21/h4,6-10,13-14H,3,5,11-12H2,1-2H3
InChIKeyYGPXEJFAKGUINH-UHFFFAOYSA-N
MW417.45 g/mol
LogP3.94
Rot. Bonds9

About 2,2,2-trifluoro-N-(3-pentan-2-yloxyphenyl)-N-(pyrimidin-5-ylmethyl)ethanesulfonamide

2,2,2-trifluoro-N-(3-pentan-2-yloxyphenyl)-N-(pyrimidin-5-ylmethyl)ethanesulfonamide (PubChem CID 10093408) has the molecular formula C18H22F3N3O3S and a molecular weight of 417.45 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-(3-pentan-2-yloxyphenyl)-N-(pyrimidin-5-ylmethyl)ethanesulfonamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-(3-pentan-2-yloxyphenyl)-N-(pyrimidin-5-ylmethyl)ethanesulfonamide
PubChem CID10093408
Molecular FormulaC18H22F3N3O3S
Molecular Weight417.45 g/mol
Exact Mass417.13
IUPAC Name2,2,2-trifluoro-N-(3-pentan-2-yloxyphenyl)-N-(pyrimidin-5-ylmethyl)ethanesulfonamide
SMILESCCCC(C)Oc1cccc(N(Cc2cncnc2)S(=O)(=O)CC(F)(F)F)c1
InChIInChI=1S/C18H22F3N3O3S/c1-3-5-14(2)27-17-7-4-6-16(8-17)24(11-15-9-22-13-23-10-15)28(25,26)12-18(19,20)21/h4,6-10,13-14H,3,5,11-12H2,1-2H3
InChIKeyYGPXEJFAKGUINH-UHFFFAOYSA-N
XLogP3.94
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.45
LogP ≤ 53.94
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-(3-pentan-2-yloxyphenyl)-N-(pyrimidin-5-ylmethyl)ethanesulfonamide?
The IUPAC name of 2,2,2-trifluoro-N-(3-pentan-2-yloxyphenyl)-N-(pyrimidin-5-ylmethyl)ethanesulfonamide (CID 10093408) is 2,2,2-trifluoro-N-(3-pentan-2-yloxyphenyl)-N-(pyrimidin-5-ylmethyl)ethanesulfonamide.
What is the SMILES notation for 2,2,2-trifluoro-N-(3-pentan-2-yloxyphenyl)-N-(pyrimidin-5-ylmethyl)ethanesulfonamide?
The canonical SMILES for 2,2,2-trifluoro-N-(3-pentan-2-yloxyphenyl)-N-(pyrimidin-5-ylmethyl)ethanesulfonamide is CCCC(C)Oc1cccc(N(Cc2cncnc2)S(=O)(=O)CC(F)(F)F)c1.
What is the InChIKey of 2,2,2-trifluoro-N-(3-pentan-2-yloxyphenyl)-N-(pyrimidin-5-ylmethyl)ethanesulfonamide?
The InChIKey is YGPXEJFAKGUINH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N3O3S/c1-3-5-14(2)27-17-7-4-6-16(8-17)24(11-15-9-22-13-23-10-15)28(25,26)12-18(19,20)21/h4,6-10,13-14H,3,5,11-12H2,1-2H3.
What are the key properties of 2,2,2-trifluoro-N-(3-pentan-2-yloxyphenyl)-N-(pyrimidin-5-ylmethyl)ethanesulfonamide?
2,2,2-trifluoro-N-(3-pentan-2-yloxyphenyl)-N-(pyrimidin-5-ylmethyl)ethanesulfonamide has a molecular weight of 417.45 g/mol, XLogP of 3.94, 9 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-(3-pentan-2-yloxyphenyl)-N-(pyrimidin-5-ylmethyl)ethanesulfonamide is sourced from PubChem (CID 10093408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).