3-[2-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-1-cyclopropyl-2,4-dioxopyrimidine-5-carbonitrile

C20H20ClN5O5S — CID 30873363

IUPAC3-[2-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-1-cyclopropyl-2,4-dioxopyrimidine-5-carbonitrile
SMILESN#Cc1cn(C2CC2)c(=O)n(CC(=O)N2CCN(S(=O)(=O)c3ccccc3Cl)CC2)c1=O
InChIInChI=1S/C20H20ClN5O5S/c21-16-3-1-2-4-17(16)32(30,31)24-9-7-23(8-10-24)18(27)13-26-19(28)14(11-22)12-25(20(26)29)15-5-6-15/h1-4,12,15H,5-10,13H2
InChIKeyTXUWLTMHWUMQOR-UHFFFAOYSA-N
MW477.93 g/mol
LogP0.40
Rot. Bonds5

About 3-[2-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-1-cyclopropyl-2,4-dioxopyrimidine-5-carbonitrile

3-[2-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-1-cyclopropyl-2,4-dioxopyrimidine-5-carbonitrile (PubChem CID 30873363) has the molecular formula C20H20ClN5O5S and a molecular weight of 477.93 g/mol. Its IUPAC name is 3-[2-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-1-cyclopropyl-2,4-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name3-[2-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-1-cyclopropyl-2,4-dioxopyrimidine-5-carbonitrile
PubChem CID30873363
Molecular FormulaC20H20ClN5O5S
Molecular Weight477.93 g/mol
Exact Mass477.09
IUPAC Name3-[2-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-1-cyclopropyl-2,4-dioxopyrimidine-5-carbonitrile
SMILESN#Cc1cn(C2CC2)c(=O)n(CC(=O)N2CCN(S(=O)(=O)c3ccccc3Cl)CC2)c1=O
InChIInChI=1S/C20H20ClN5O5S/c21-16-3-1-2-4-17(16)32(30,31)24-9-7-23(8-10-24)18(27)13-26-19(28)14(11-22)12-25(20(26)29)15-5-6-15/h1-4,12,15H,5-10,13H2
InChIKeyTXUWLTMHWUMQOR-UHFFFAOYSA-N
XLogP0.40
TPSA125.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.93
LogP ≤ 50.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-[2-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-1-cyclopropyl-2,4-dioxopyrimidine-5-carbonitrile with MolForge

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Related Compounds

1-cyclopropyl-2,4-dioxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)pyrimidine-5-carbonitrile
CID 38670791
1-(azocan-1-yl)-2-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 8693911
1-[2-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]quinoxalin-2-one
CID 27799698
1-(2-chlorophenyl)sulfonyl-4-cyclopropylpiperazine
CID 47454432
2-[4-(2-phenylacetyl)piperazin-1-yl]sulfonylbenzonitrile
CID 4822233
2-benzylsulfanyl-1-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 26570877
1-(4-chlorophenyl)-4-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]butane-1,4-dione
CID 26757215
4-(2-cyanophenyl)sulfonylpiperazine-1-carboxylic acid
CID 175456558
1-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-2-(4-fluorophenyl)sulfanylethanone
CID 26756892
2-[(4-propanoyl-1,4-diazepan-1-yl)sulfonyl]benzonitrile
CID 110796557
1-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 26570212
2-[4-(4-chlorobenzoyl)piperazin-1-yl]sulfonylbenzonitrile
CID 4822428

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-1-cyclopropyl-2,4-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 3-[2-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-1-cyclopropyl-2,4-dioxopyrimidine-5-carbonitrile (CID 30873363) is 3-[2-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-1-cyclopropyl-2,4-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 3-[2-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-1-cyclopropyl-2,4-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 3-[2-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-1-cyclopropyl-2,4-dioxopyrimidine-5-carbonitrile is N#Cc1cn(C2CC2)c(=O)n(CC(=O)N2CCN(S(=O)(=O)c3ccccc3Cl)CC2)c1=O.
What is the InChIKey of 3-[2-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-1-cyclopropyl-2,4-dioxopyrimidine-5-carbonitrile?
The InChIKey is TXUWLTMHWUMQOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O5S/c21-16-3-1-2-4-17(16)32(30,31)24-9-7-23(8-10-24)18(27)13-26-19(28)14(11-22)12-25(20(26)29)15-5-6-15/h1-4,12,15H,5-10,13H2.
What are the key properties of 3-[2-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-1-cyclopropyl-2,4-dioxopyrimidine-5-carbonitrile?
3-[2-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-1-cyclopropyl-2,4-dioxopyrimidine-5-carbonitrile has a molecular weight of 477.93 g/mol, XLogP of 0.40, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-1-cyclopropyl-2,4-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 30873363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).