2-(4-ethylsulfonylphenyl)-N-[3-(3-fluorophenoxy)-4-pyrimidin-5-ylphenyl]acetamide

C26H22FN3O4S — CID 72548550

IUPAC2-(4-ethylsulfonylphenyl)-N-[3-(3-fluorophenoxy)-4-pyrimidin-5-ylphenyl]acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3cncnc3)c(Oc3cccc(F)c3)c2)cc1
InChIInChI=1S/C26H22FN3O4S/c1-2-35(32,33)23-9-6-18(7-10-23)12-26(31)30-21-8-11-24(19-15-28-17-29-16-19)25(14-21)34-22-5-3-4-20(27)13-22/h3-11,13-17H,2,12H2,1H3,(H,30,31)
InChIKeyPTQXAOAFFHVIFO-UHFFFAOYSA-N
MW491.54 g/mol
LogP5.05
Rot. Bonds8

About 2-(4-ethylsulfonylphenyl)-N-[3-(3-fluorophenoxy)-4-pyrimidin-5-ylphenyl]acetamide

2-(4-ethylsulfonylphenyl)-N-[3-(3-fluorophenoxy)-4-pyrimidin-5-ylphenyl]acetamide (PubChem CID 72548550) has the molecular formula C26H22FN3O4S and a molecular weight of 491.54 g/mol. Its IUPAC name is 2-(4-ethylsulfonylphenyl)-N-[3-(3-fluorophenoxy)-4-pyrimidin-5-ylphenyl]acetamide.

Molecular Properties

Compound Name2-(4-ethylsulfonylphenyl)-N-[3-(3-fluorophenoxy)-4-pyrimidin-5-ylphenyl]acetamide
PubChem CID72548550
Molecular FormulaC26H22FN3O4S
Molecular Weight491.54 g/mol
Exact Mass491.13
IUPAC Name2-(4-ethylsulfonylphenyl)-N-[3-(3-fluorophenoxy)-4-pyrimidin-5-ylphenyl]acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3cncnc3)c(Oc3cccc(F)c3)c2)cc1
InChIInChI=1S/C26H22FN3O4S/c1-2-35(32,33)23-9-6-18(7-10-23)12-26(31)30-21-8-11-24(19-15-28-17-29-16-19)25(14-21)34-22-5-3-4-20(27)13-22/h3-11,13-17H,2,12H2,1H3,(H,30,31)
InChIKeyPTQXAOAFFHVIFO-UHFFFAOYSA-N
XLogP5.05
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.54
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-ethylsulfonylphenyl)-N-[3-pyrimidin-5-yl-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide
CID 71283954
1-N'-[3-fluoro-4-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]-1-N-(3-methoxyphenyl)cyclopropane-1,1-dicarboxamide
CID 90644947
1-N'-[3-fluoro-4-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 90644955
US9663529, Example I-20
CID 90466679
2-Benzyl-5-[3-fluoro-4-[2-(3-methylsulfonylanilino)pyrimidin-4-yl]oxyphenyl]-3-methylpyrimidin-4-one
CID 25001504
N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-3-methylsulfonylbenzamide
CID 58337478
N-[2-fluoro-4-(13-imino-13-oxo-13lambda6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-1-(3-methoxyphenyl)cyclopropane-1-carboxamide
CID 58752048
N-[4-(13,13-dioxo-13lambda6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)-2-fluorophenyl]-1-(2-methoxyphenyl)cyclopropane-1-carboxamide
CID 59663699
N-[4-(13,13-dioxo-13lambda6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)-2-fluorophenyl]-2-(2-methoxyphenyl)-2-methylpropanamide
CID 59663724
N-[2-fluoro-4-[4-methoxy-2-[3-(methylsulfonimidoyl)anilino]pyrimidin-5-yl]phenyl]-1-phenylcyclopropane-1-carboxamide
CID 59684745
2-(2,4-difluorophenoxy)-N-(4-methylpyrimidin-2-yl)-2-(4-methylsulfonylphenyl)propanamide
CID 67486057
2-(4-ethylsulfonylphenyl)-N-[2-[2-(trifluoromethoxy)phenyl]pyrimidin-5-yl]acetamide
CID 71284020

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylsulfonylphenyl)-N-[3-(3-fluorophenoxy)-4-pyrimidin-5-ylphenyl]acetamide?
The IUPAC name of 2-(4-ethylsulfonylphenyl)-N-[3-(3-fluorophenoxy)-4-pyrimidin-5-ylphenyl]acetamide (CID 72548550) is 2-(4-ethylsulfonylphenyl)-N-[3-(3-fluorophenoxy)-4-pyrimidin-5-ylphenyl]acetamide.
What is the SMILES notation for 2-(4-ethylsulfonylphenyl)-N-[3-(3-fluorophenoxy)-4-pyrimidin-5-ylphenyl]acetamide?
The canonical SMILES for 2-(4-ethylsulfonylphenyl)-N-[3-(3-fluorophenoxy)-4-pyrimidin-5-ylphenyl]acetamide is CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3cncnc3)c(Oc3cccc(F)c3)c2)cc1.
What is the InChIKey of 2-(4-ethylsulfonylphenyl)-N-[3-(3-fluorophenoxy)-4-pyrimidin-5-ylphenyl]acetamide?
The InChIKey is PTQXAOAFFHVIFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN3O4S/c1-2-35(32,33)23-9-6-18(7-10-23)12-26(31)30-21-8-11-24(19-15-28-17-29-16-19)25(14-21)34-22-5-3-4-20(27)13-22/h3-11,13-17H,2,12H2,1H3,(H,30,31).
What are the key properties of 2-(4-ethylsulfonylphenyl)-N-[3-(3-fluorophenoxy)-4-pyrimidin-5-ylphenyl]acetamide?
2-(4-ethylsulfonylphenyl)-N-[3-(3-fluorophenoxy)-4-pyrimidin-5-ylphenyl]acetamide has a molecular weight of 491.54 g/mol, XLogP of 5.05, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylsulfonylphenyl)-N-[3-(3-fluorophenoxy)-4-pyrimidin-5-ylphenyl]acetamide is sourced from PubChem (CID 72548550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).