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

C20H18F3N3O2S — CID 11704482

IUPACN-(3-benzylphenyl)-2,2,2-trifluoro-N-(pyrimidin-5-ylmethyl)ethanesulfonamide
SMILESO=S(=O)(CC(F)(F)F)N(Cc1cncnc1)c1cccc(Cc2ccccc2)c1
InChIInChI=1S/C20H18F3N3O2S/c21-20(22,23)14-29(27,28)26(13-18-11-24-15-25-12-18)19-8-4-7-17(10-19)9-16-5-2-1-3-6-16/h1-8,10-12,15H,9,13-14H2
InChIKeyJVPWBLRLRYTFEQ-UHFFFAOYSA-N
MW421.44 g/mol
LogP3.97
Rot. Bonds7

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

N-(3-benzylphenyl)-2,2,2-trifluoro-N-(pyrimidin-5-ylmethyl)ethanesulfonamide (PubChem CID 11704482) has the molecular formula C20H18F3N3O2S and a molecular weight of 421.44 g/mol. Its IUPAC name is N-(3-benzylphenyl)-2,2,2-trifluoro-N-(pyrimidin-5-ylmethyl)ethanesulfonamide.

Molecular Properties

Compound NameN-(3-benzylphenyl)-2,2,2-trifluoro-N-(pyrimidin-5-ylmethyl)ethanesulfonamide
PubChem CID11704482
Molecular FormulaC20H18F3N3O2S
Molecular Weight421.44 g/mol
Exact Mass421.11
IUPAC NameN-(3-benzylphenyl)-2,2,2-trifluoro-N-(pyrimidin-5-ylmethyl)ethanesulfonamide
SMILESO=S(=O)(CC(F)(F)F)N(Cc1cncnc1)c1cccc(Cc2ccccc2)c1
InChIInChI=1S/C20H18F3N3O2S/c21-20(22,23)14-29(27,28)26(13-18-11-24-15-25-12-18)19-8-4-7-17(10-19)9-16-5-2-1-3-6-16/h1-8,10-12,15H,9,13-14H2
InChIKeyJVPWBLRLRYTFEQ-UHFFFAOYSA-N
XLogP3.97
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.44
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-benzylphenyl)-2,2,2-trifluoro-N-(pyrimidin-5-ylmethyl)ethanesulfonamide?
The IUPAC name of N-(3-benzylphenyl)-2,2,2-trifluoro-N-(pyrimidin-5-ylmethyl)ethanesulfonamide (CID 11704482) is N-(3-benzylphenyl)-2,2,2-trifluoro-N-(pyrimidin-5-ylmethyl)ethanesulfonamide.
What is the SMILES notation for N-(3-benzylphenyl)-2,2,2-trifluoro-N-(pyrimidin-5-ylmethyl)ethanesulfonamide?
The canonical SMILES for N-(3-benzylphenyl)-2,2,2-trifluoro-N-(pyrimidin-5-ylmethyl)ethanesulfonamide is O=S(=O)(CC(F)(F)F)N(Cc1cncnc1)c1cccc(Cc2ccccc2)c1.
What is the InChIKey of N-(3-benzylphenyl)-2,2,2-trifluoro-N-(pyrimidin-5-ylmethyl)ethanesulfonamide?
The InChIKey is JVPWBLRLRYTFEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O2S/c21-20(22,23)14-29(27,28)26(13-18-11-24-15-25-12-18)19-8-4-7-17(10-19)9-16-5-2-1-3-6-16/h1-8,10-12,15H,9,13-14H2.
What are the key properties of N-(3-benzylphenyl)-2,2,2-trifluoro-N-(pyrimidin-5-ylmethyl)ethanesulfonamide?
N-(3-benzylphenyl)-2,2,2-trifluoro-N-(pyrimidin-5-ylmethyl)ethanesulfonamide has a molecular weight of 421.44 g/mol, XLogP of 3.97, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-benzylphenyl)-2,2,2-trifluoro-N-(pyrimidin-5-ylmethyl)ethanesulfonamide is sourced from PubChem (CID 11704482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).