2-(4-ethylsulfonylphenyl)-N-[4-(3-fluorobenzoyl)-5-(4-fluorophenyl)pyrimidin-2-yl]acetamide

C27H21F2N3O4S — CID 78322838

IUPAC2-(4-ethylsulfonylphenyl)-N-[4-(3-fluorobenzoyl)-5-(4-fluorophenyl)pyrimidin-2-yl]acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2ncc(-c3ccc(F)cc3)c(C(=O)c3cccc(F)c3)n2)cc1
InChIInChI=1S/C27H21F2N3O4S/c1-2-37(35,36)22-12-6-17(7-13-22)14-24(33)31-27-30-16-23(18-8-10-20(28)11-9-18)25(32-27)26(34)19-4-3-5-21(29)15-19/h3-13,15-16H,2,14H2,1H3,(H,30,31,32,33)
InChIKeyOULAGRMPSRVXJV-UHFFFAOYSA-N
MW521.55 g/mol
LogP4.63
Rot. Bonds8

About 2-(4-ethylsulfonylphenyl)-N-[4-(3-fluorobenzoyl)-5-(4-fluorophenyl)pyrimidin-2-yl]acetamide

2-(4-ethylsulfonylphenyl)-N-[4-(3-fluorobenzoyl)-5-(4-fluorophenyl)pyrimidin-2-yl]acetamide (PubChem CID 78322838) has the molecular formula C27H21F2N3O4S and a molecular weight of 521.55 g/mol. Its IUPAC name is 2-(4-ethylsulfonylphenyl)-N-[4-(3-fluorobenzoyl)-5-(4-fluorophenyl)pyrimidin-2-yl]acetamide.

Molecular Properties

Compound Name2-(4-ethylsulfonylphenyl)-N-[4-(3-fluorobenzoyl)-5-(4-fluorophenyl)pyrimidin-2-yl]acetamide
PubChem CID78322838
Molecular FormulaC27H21F2N3O4S
Molecular Weight521.55 g/mol
Exact Mass521.12
IUPAC Name2-(4-ethylsulfonylphenyl)-N-[4-(3-fluorobenzoyl)-5-(4-fluorophenyl)pyrimidin-2-yl]acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2ncc(-c3ccc(F)cc3)c(C(=O)c3cccc(F)c3)n2)cc1
InChIInChI=1S/C27H21F2N3O4S/c1-2-37(35,36)22-12-6-17(7-13-22)14-24(33)31-27-30-16-23(18-8-10-20(28)11-9-18)25(32-27)26(34)19-4-3-5-21(29)15-19/h3-13,15-16H,2,14H2,1H3,(H,30,31,32,33)
InChIKeyOULAGRMPSRVXJV-UHFFFAOYSA-N
XLogP4.63
TPSA106.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.55
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylsulfonylphenyl)-N-[4-(3-fluorobenzoyl)-5-(4-fluorophenyl)pyrimidin-2-yl]acetamide?
The IUPAC name of 2-(4-ethylsulfonylphenyl)-N-[4-(3-fluorobenzoyl)-5-(4-fluorophenyl)pyrimidin-2-yl]acetamide (CID 78322838) is 2-(4-ethylsulfonylphenyl)-N-[4-(3-fluorobenzoyl)-5-(4-fluorophenyl)pyrimidin-2-yl]acetamide.
What is the SMILES notation for 2-(4-ethylsulfonylphenyl)-N-[4-(3-fluorobenzoyl)-5-(4-fluorophenyl)pyrimidin-2-yl]acetamide?
The canonical SMILES for 2-(4-ethylsulfonylphenyl)-N-[4-(3-fluorobenzoyl)-5-(4-fluorophenyl)pyrimidin-2-yl]acetamide is CCS(=O)(=O)c1ccc(CC(=O)Nc2ncc(-c3ccc(F)cc3)c(C(=O)c3cccc(F)c3)n2)cc1.
What is the InChIKey of 2-(4-ethylsulfonylphenyl)-N-[4-(3-fluorobenzoyl)-5-(4-fluorophenyl)pyrimidin-2-yl]acetamide?
The InChIKey is OULAGRMPSRVXJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F2N3O4S/c1-2-37(35,36)22-12-6-17(7-13-22)14-24(33)31-27-30-16-23(18-8-10-20(28)11-9-18)25(32-27)26(34)19-4-3-5-21(29)15-19/h3-13,15-16H,2,14H2,1H3,(H,30,31,32,33).
What are the key properties of 2-(4-ethylsulfonylphenyl)-N-[4-(3-fluorobenzoyl)-5-(4-fluorophenyl)pyrimidin-2-yl]acetamide?
2-(4-ethylsulfonylphenyl)-N-[4-(3-fluorobenzoyl)-5-(4-fluorophenyl)pyrimidin-2-yl]acetamide has a molecular weight of 521.55 g/mol, XLogP of 4.63, 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-[4-(3-fluorobenzoyl)-5-(4-fluorophenyl)pyrimidin-2-yl]acetamide is sourced from PubChem (CID 78322838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).