2-[3-[6-ethyl-2-(trifluoromethyl)purin-9-yl]phenyl]-2-oxoethanesulfonamide

C16H14F3N5O3S — CID 174488764

IUPAC2-[3-[6-ethyl-2-(trifluoromethyl)purin-9-yl]phenyl]-2-oxoethanesulfonamide
SMILESCCc1nc(C(F)(F)F)nc2c1ncn2-c1cccc(C(=O)CS(N)(=O)=O)c1
InChIInChI=1S/C16H14F3N5O3S/c1-2-11-13-14(23-15(22-11)16(17,18)19)24(8-21-13)10-5-3-4-9(6-10)12(25)7-28(20,26)27/h3-6,8H,2,7H2,1H3,(H2,20,26,27)
InChIKeyPXFXJIBHHVKWJR-UHFFFAOYSA-N
MW413.38 g/mol
LogP1.87
Rot. Bonds5

About 2-[3-[6-ethyl-2-(trifluoromethyl)purin-9-yl]phenyl]-2-oxoethanesulfonamide

2-[3-[6-ethyl-2-(trifluoromethyl)purin-9-yl]phenyl]-2-oxoethanesulfonamide (PubChem CID 174488764) has the molecular formula C16H14F3N5O3S and a molecular weight of 413.38 g/mol. Its IUPAC name is 2-[3-[6-ethyl-2-(trifluoromethyl)purin-9-yl]phenyl]-2-oxoethanesulfonamide.

Molecular Properties

Compound Name2-[3-[6-ethyl-2-(trifluoromethyl)purin-9-yl]phenyl]-2-oxoethanesulfonamide
PubChem CID174488764
Molecular FormulaC16H14F3N5O3S
Molecular Weight413.38 g/mol
Exact Mass413.08
IUPAC Name2-[3-[6-ethyl-2-(trifluoromethyl)purin-9-yl]phenyl]-2-oxoethanesulfonamide
SMILESCCc1nc(C(F)(F)F)nc2c1ncn2-c1cccc(C(=O)CS(N)(=O)=O)c1
InChIInChI=1S/C16H14F3N5O3S/c1-2-11-13-14(23-15(22-11)16(17,18)19)24(8-21-13)10-5-3-4-9(6-10)12(25)7-28(20,26)27/h3-6,8H,2,7H2,1H3,(H2,20,26,27)
InChIKeyPXFXJIBHHVKWJR-UHFFFAOYSA-N
XLogP1.87
TPSA120.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.38
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[6-ethyl-2-(trifluoromethyl)purin-9-yl]phenyl]-2-oxoethanesulfonamide?
The IUPAC name of 2-[3-[6-ethyl-2-(trifluoromethyl)purin-9-yl]phenyl]-2-oxoethanesulfonamide (CID 174488764) is 2-[3-[6-ethyl-2-(trifluoromethyl)purin-9-yl]phenyl]-2-oxoethanesulfonamide.
What is the SMILES notation for 2-[3-[6-ethyl-2-(trifluoromethyl)purin-9-yl]phenyl]-2-oxoethanesulfonamide?
The canonical SMILES for 2-[3-[6-ethyl-2-(trifluoromethyl)purin-9-yl]phenyl]-2-oxoethanesulfonamide is CCc1nc(C(F)(F)F)nc2c1ncn2-c1cccc(C(=O)CS(N)(=O)=O)c1.
What is the InChIKey of 2-[3-[6-ethyl-2-(trifluoromethyl)purin-9-yl]phenyl]-2-oxoethanesulfonamide?
The InChIKey is PXFXJIBHHVKWJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N5O3S/c1-2-11-13-14(23-15(22-11)16(17,18)19)24(8-21-13)10-5-3-4-9(6-10)12(25)7-28(20,26)27/h3-6,8H,2,7H2,1H3,(H2,20,26,27).
What are the key properties of 2-[3-[6-ethyl-2-(trifluoromethyl)purin-9-yl]phenyl]-2-oxoethanesulfonamide?
2-[3-[6-ethyl-2-(trifluoromethyl)purin-9-yl]phenyl]-2-oxoethanesulfonamide has a molecular weight of 413.38 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[6-ethyl-2-(trifluoromethyl)purin-9-yl]phenyl]-2-oxoethanesulfonamide is sourced from PubChem (CID 174488764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).