[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-[2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidin-5-yl]methanone

C21H20F2N4O4S2 — CID 55550722

IUPAC[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-[2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidin-5-yl]methanone
SMILESCSc1nc(-c2ccco2)nc(C)c1C(=O)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1
InChIInChI=1S/C21H20F2N4O4S2/c1-13-18(20(32-2)25-19(24-13)16-4-3-11-31-16)21(28)26-7-9-27(10-8-26)33(29,30)17-12-14(22)5-6-15(17)23/h3-6,11-12H,7-10H2,1-2H3
InChIKeyJDCCJJGNCSGQSR-UHFFFAOYSA-N
MW494.55 g/mol
LogP3.19
Rot. Bonds5

About [4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-[2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidin-5-yl]methanone

[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-[2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidin-5-yl]methanone (PubChem CID 55550722) has the molecular formula C21H20F2N4O4S2 and a molecular weight of 494.55 g/mol. Its IUPAC name is [4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-[2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidin-5-yl]methanone.

Molecular Properties

Compound Name[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-[2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidin-5-yl]methanone
PubChem CID55550722
Molecular FormulaC21H20F2N4O4S2
Molecular Weight494.55 g/mol
Exact Mass494.09
IUPAC Name[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-[2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidin-5-yl]methanone
SMILESCSc1nc(-c2ccco2)nc(C)c1C(=O)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1
InChIInChI=1S/C21H20F2N4O4S2/c1-13-18(20(32-2)25-19(24-13)16-4-3-11-31-16)21(28)26-7-9-27(10-8-26)33(29,30)17-12-14(22)5-6-15(17)23/h3-6,11-12H,7-10H2,1-2H3
InChIKeyJDCCJJGNCSGQSR-UHFFFAOYSA-N
XLogP3.19
TPSA96.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.55
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-[2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidin-5-yl]methanone
CID 55549936
[4-(2-chlorophenyl)piperazin-1-yl]-[2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidin-5-yl]methanone
CID 78844700
[4-[2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carbonyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 55589691
[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-(2-hydroxyphenyl)methanone
CID 41275092
[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-(2-methyl-5-methylsulfanylphenyl)methanone
CID 32912403
[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-(3-methylthiophen-2-yl)methanone
CID 41275096
[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-(2,3-dimethylphenyl)methanone
CID 9194106
[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 51212660
[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone
CID 27677013
[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-(3-hydroxynaphthalen-2-yl)methanone
CID 41275094
[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-(5-methoxy-3-methyl-1-benzofuran-2-yl)methanone
CID 55389652
1,3-benzodioxol-5-yl-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 9370807

Frequently Asked Questions

What is the IUPAC name of [4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-[2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidin-5-yl]methanone?
The IUPAC name of [4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-[2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidin-5-yl]methanone (CID 55550722) is [4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-[2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidin-5-yl]methanone.
What is the SMILES notation for [4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-[2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidin-5-yl]methanone?
The canonical SMILES for [4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-[2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidin-5-yl]methanone is CSc1nc(-c2ccco2)nc(C)c1C(=O)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1.
What is the InChIKey of [4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-[2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidin-5-yl]methanone?
The InChIKey is JDCCJJGNCSGQSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N4O4S2/c1-13-18(20(32-2)25-19(24-13)16-4-3-11-31-16)21(28)26-7-9-27(10-8-26)33(29,30)17-12-14(22)5-6-15(17)23/h3-6,11-12H,7-10H2,1-2H3.
What are the key properties of [4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-[2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidin-5-yl]methanone?
[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-[2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidin-5-yl]methanone has a molecular weight of 494.55 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-[2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidin-5-yl]methanone is sourced from PubChem (CID 55550722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).