2,2,2-trifluoro-N-[3-(2-methoxyphenoxy)phenyl]-N-(pyrimidin-5-ylmethyl)ethanesulfonamide

C20H18F3N3O4S — CID 11669641

IUPAC2,2,2-trifluoro-N-[3-(2-methoxyphenoxy)phenyl]-N-(pyrimidin-5-ylmethyl)ethanesulfonamide
SMILESCOc1ccccc1Oc1cccc(N(Cc2cncnc2)S(=O)(=O)CC(F)(F)F)c1
InChIInChI=1S/C20H18F3N3O4S/c1-29-18-7-2-3-8-19(18)30-17-6-4-5-16(9-17)26(12-15-10-24-14-25-11-15)31(27,28)13-20(21,22)23/h2-11,14H,12-13H2,1H3
InChIKeyXZWDSCQQUPURDV-UHFFFAOYSA-N
MW453.44 g/mol
LogP4.18
Rot. Bonds8

About 2,2,2-trifluoro-N-[3-(2-methoxyphenoxy)phenyl]-N-(pyrimidin-5-ylmethyl)ethanesulfonamide

2,2,2-trifluoro-N-[3-(2-methoxyphenoxy)phenyl]-N-(pyrimidin-5-ylmethyl)ethanesulfonamide (PubChem CID 11669641) has the molecular formula C20H18F3N3O4S and a molecular weight of 453.44 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[3-(2-methoxyphenoxy)phenyl]-N-(pyrimidin-5-ylmethyl)ethanesulfonamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[3-(2-methoxyphenoxy)phenyl]-N-(pyrimidin-5-ylmethyl)ethanesulfonamide
PubChem CID11669641
Molecular FormulaC20H18F3N3O4S
Molecular Weight453.44 g/mol
Exact Mass453.10
IUPAC Name2,2,2-trifluoro-N-[3-(2-methoxyphenoxy)phenyl]-N-(pyrimidin-5-ylmethyl)ethanesulfonamide
SMILESCOc1ccccc1Oc1cccc(N(Cc2cncnc2)S(=O)(=O)CC(F)(F)F)c1
InChIInChI=1S/C20H18F3N3O4S/c1-29-18-7-2-3-8-19(18)30-17-6-4-5-16(9-17)26(12-15-10-24-14-25-11-15)31(27,28)13-20(21,22)23/h2-11,14H,12-13H2,1H3
InChIKeyXZWDSCQQUPURDV-UHFFFAOYSA-N
XLogP4.18
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.44
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[3-(2-methoxyphenoxy)phenyl]-N-(pyrimidin-5-ylmethyl)ethanesulfonamide?
The IUPAC name of 2,2,2-trifluoro-N-[3-(2-methoxyphenoxy)phenyl]-N-(pyrimidin-5-ylmethyl)ethanesulfonamide (CID 11669641) is 2,2,2-trifluoro-N-[3-(2-methoxyphenoxy)phenyl]-N-(pyrimidin-5-ylmethyl)ethanesulfonamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[3-(2-methoxyphenoxy)phenyl]-N-(pyrimidin-5-ylmethyl)ethanesulfonamide?
The canonical SMILES for 2,2,2-trifluoro-N-[3-(2-methoxyphenoxy)phenyl]-N-(pyrimidin-5-ylmethyl)ethanesulfonamide is COc1ccccc1Oc1cccc(N(Cc2cncnc2)S(=O)(=O)CC(F)(F)F)c1.
What is the InChIKey of 2,2,2-trifluoro-N-[3-(2-methoxyphenoxy)phenyl]-N-(pyrimidin-5-ylmethyl)ethanesulfonamide?
The InChIKey is XZWDSCQQUPURDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O4S/c1-29-18-7-2-3-8-19(18)30-17-6-4-5-16(9-17)26(12-15-10-24-14-25-11-15)31(27,28)13-20(21,22)23/h2-11,14H,12-13H2,1H3.
What are the key properties of 2,2,2-trifluoro-N-[3-(2-methoxyphenoxy)phenyl]-N-(pyrimidin-5-ylmethyl)ethanesulfonamide?
2,2,2-trifluoro-N-[3-(2-methoxyphenoxy)phenyl]-N-(pyrimidin-5-ylmethyl)ethanesulfonamide has a molecular weight of 453.44 g/mol, XLogP of 4.18, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[3-(2-methoxyphenoxy)phenyl]-N-(pyrimidin-5-ylmethyl)ethanesulfonamide is sourced from PubChem (CID 11669641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).