4-[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanyl-2,6-dimethylpyrimidine-5-carbonitrile

C19H20FN5O3S2 — CID 24652101

IUPAC4-[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanyl-2,6-dimethylpyrimidine-5-carbonitrile
SMILESCc1nc(C)c(C#N)c(SCC(=O)N2CCN(S(=O)(=O)c3ccccc3F)CC2)n1
InChIInChI=1S/C19H20FN5O3S2/c1-13-15(11-21)19(23-14(2)22-13)29-12-18(26)24-7-9-25(10-8-24)30(27,28)17-6-4-3-5-16(17)20/h3-6H,7-10,12H2,1-2H3
InChIKeyUDSRBEUIJAISPB-UHFFFAOYSA-N
MW449.53 g/mol
LogP1.73
Rot. Bonds5

About 4-[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanyl-2,6-dimethylpyrimidine-5-carbonitrile

4-[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanyl-2,6-dimethylpyrimidine-5-carbonitrile (PubChem CID 24652101) has the molecular formula C19H20FN5O3S2 and a molecular weight of 449.53 g/mol. Its IUPAC name is 4-[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanyl-2,6-dimethylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanyl-2,6-dimethylpyrimidine-5-carbonitrile
PubChem CID24652101
Molecular FormulaC19H20FN5O3S2
Molecular Weight449.53 g/mol
Exact Mass449.10
IUPAC Name4-[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanyl-2,6-dimethylpyrimidine-5-carbonitrile
SMILESCc1nc(C)c(C#N)c(SCC(=O)N2CCN(S(=O)(=O)c3ccccc3F)CC2)n1
InChIInChI=1S/C19H20FN5O3S2/c1-13-15(11-21)19(23-14(2)22-13)29-12-18(26)24-7-9-25(10-8-24)30(27,28)17-6-4-3-5-16(17)20/h3-6H,7-10,12H2,1-2H3
InChIKeyUDSRBEUIJAISPB-UHFFFAOYSA-N
XLogP1.73
TPSA107.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanyl-2,6-dimethylpyrimidine-5-carbonitrile with MolForge

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Related Compounds

4-[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl]sulfanyl-2,6-dimethylpyrimidine-5-carbonitrile
CID 24652095
4-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]sulfanyl-2,6-dimethylpyrimidine-5-carbonitrile
CID 36897315
2,4-dimethyl-6-[2-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile
CID 78902507
2-(4-bromophenyl)sulfanyl-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 4816176
2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-(2-fluorophenyl)acetamide
CID 24630972
methyl 2-[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanylacetate
CID 18201955
2-[2-[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid
CID 154760076
1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 24559301
1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-(2-methylphenoxy)ethanone
CID 71904240
1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-4-(4-methoxyphenoxy)butan-1-one
CID 18777532
3-[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-4-methyl-1,3-thiazol-2-one
CID 9192798
[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 4-methylbenzoate
CID 9018141

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanyl-2,6-dimethylpyrimidine-5-carbonitrile?
The IUPAC name of 4-[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanyl-2,6-dimethylpyrimidine-5-carbonitrile (CID 24652101) is 4-[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanyl-2,6-dimethylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanyl-2,6-dimethylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanyl-2,6-dimethylpyrimidine-5-carbonitrile is Cc1nc(C)c(C#N)c(SCC(=O)N2CCN(S(=O)(=O)c3ccccc3F)CC2)n1.
What is the InChIKey of 4-[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanyl-2,6-dimethylpyrimidine-5-carbonitrile?
The InChIKey is UDSRBEUIJAISPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN5O3S2/c1-13-15(11-21)19(23-14(2)22-13)29-12-18(26)24-7-9-25(10-8-24)30(27,28)17-6-4-3-5-16(17)20/h3-6H,7-10,12H2,1-2H3.
What are the key properties of 4-[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanyl-2,6-dimethylpyrimidine-5-carbonitrile?
4-[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanyl-2,6-dimethylpyrimidine-5-carbonitrile has a molecular weight of 449.53 g/mol, XLogP of 1.73, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanyl-2,6-dimethylpyrimidine-5-carbonitrile is sourced from PubChem (CID 24652101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).