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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Related Compounds

US10450297, Example 50
CID 57584772
4-({4-[(2-Fluoro-5-methylphenyl)amino]pyrimidin-2-yl}amino)benzene-1-sulfonamide
CID 6539017
Arylsulfonylpiperazine, 6
CID 44237014
N-[2-[[[2-[(2,2-dioxo-1,3-dihydro-2,1-benzothiazol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide
CID 44563136
16-Methylsulfonyl-6-(trifluoromethyl)-2,4,8,14,16,25-hexazatetracyclo[18.3.1.13,7.010,15]pentacosa-1(23),3,5,7(25),10(15),11,13,20(24),21-nonaene
CID 134147409
N-(3-(1-Phenylvinyl)phenyl)-N-(ethanesulfonyl)pyrid-3-ylmethylamine
CID 23521677
N-(3-(alpha-Fluorobenzyl)phenyl)-N-(ethanesulfonyl)pyrid-3-ylmethylamine
CID 23521698
3-benzyl-N-(pyrimidin-5-ylmethyl)aniline
CID 44394941
US10450297, Example 354
CID 25022406
US10450297, Example 104
CID 25116676
US10450297, Example 64
CID 57584462
US10450297, Example 364
CID 57584472

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).