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

C19H16F3N3O3S — CID 11531912

IUPAC2,2,2-trifluoro-N-(3-phenoxyphenyl)-N-(pyrimidin-5-ylmethyl)ethanesulfonamide
SMILESO=S(=O)(CC(F)(F)F)N(Cc1cncnc1)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C19H16F3N3O3S/c20-19(21,22)13-29(26,27)25(12-15-10-23-14-24-11-15)16-5-4-8-18(9-16)28-17-6-2-1-3-7-17/h1-11,14H,12-13H2
InChIKeyAGKRACHGZNPIHC-UHFFFAOYSA-N
MW423.42 g/mol
LogP4.17
Rot. Bonds7

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

2,2,2-trifluoro-N-(3-phenoxyphenyl)-N-(pyrimidin-5-ylmethyl)ethanesulfonamide (PubChem CID 11531912) has the molecular formula C19H16F3N3O3S and a molecular weight of 423.42 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-(3-phenoxyphenyl)-N-(pyrimidin-5-ylmethyl)ethanesulfonamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-(3-phenoxyphenyl)-N-(pyrimidin-5-ylmethyl)ethanesulfonamide
PubChem CID11531912
Molecular FormulaC19H16F3N3O3S
Molecular Weight423.42 g/mol
Exact Mass423.09
IUPAC Name2,2,2-trifluoro-N-(3-phenoxyphenyl)-N-(pyrimidin-5-ylmethyl)ethanesulfonamide
SMILESO=S(=O)(CC(F)(F)F)N(Cc1cncnc1)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C19H16F3N3O3S/c20-19(21,22)13-29(26,27)25(12-15-10-23-14-24-11-15)16-5-4-8-18(9-16)28-17-6-2-1-3-7-17/h1-11,14H,12-13H2
InChIKeyAGKRACHGZNPIHC-UHFFFAOYSA-N
XLogP4.17
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.42
LogP ≤ 54.17
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-phenoxyphenyl)-N-(pyrimidin-5-ylmethyl)ethanesulfonamide?
The IUPAC name of 2,2,2-trifluoro-N-(3-phenoxyphenyl)-N-(pyrimidin-5-ylmethyl)ethanesulfonamide (CID 11531912) is 2,2,2-trifluoro-N-(3-phenoxyphenyl)-N-(pyrimidin-5-ylmethyl)ethanesulfonamide.
What is the SMILES notation for 2,2,2-trifluoro-N-(3-phenoxyphenyl)-N-(pyrimidin-5-ylmethyl)ethanesulfonamide?
The canonical SMILES for 2,2,2-trifluoro-N-(3-phenoxyphenyl)-N-(pyrimidin-5-ylmethyl)ethanesulfonamide is O=S(=O)(CC(F)(F)F)N(Cc1cncnc1)c1cccc(Oc2ccccc2)c1.
What is the InChIKey of 2,2,2-trifluoro-N-(3-phenoxyphenyl)-N-(pyrimidin-5-ylmethyl)ethanesulfonamide?
The InChIKey is AGKRACHGZNPIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O3S/c20-19(21,22)13-29(26,27)25(12-15-10-23-14-24-11-15)16-5-4-8-18(9-16)28-17-6-2-1-3-7-17/h1-11,14H,12-13H2.
What are the key properties of 2,2,2-trifluoro-N-(3-phenoxyphenyl)-N-(pyrimidin-5-ylmethyl)ethanesulfonamide?
2,2,2-trifluoro-N-(3-phenoxyphenyl)-N-(pyrimidin-5-ylmethyl)ethanesulfonamide has a molecular weight of 423.42 g/mol, XLogP of 4.17, 7 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-phenoxyphenyl)-N-(pyrimidin-5-ylmethyl)ethanesulfonamide is sourced from PubChem (CID 11531912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).