2-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one

C19H24N4O4S2 — CID 135414013

IUPAC2-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
SMILESCCCc1cc(=O)[nH]c(SCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)n1
InChIInChI=1S/C19H24N4O4S2/c1-2-6-15-13-17(24)21-19(20-15)28-14-18(25)22-9-11-23(12-10-22)29(26,27)16-7-4-3-5-8-16/h3-5,7-8,13H,2,6,9-12,14H2,1H3,(H,20,21,24)
InChIKeyKAGBKAFZSYQNDV-UHFFFAOYSA-N
MW436.56 g/mol
LogP1.35
Rot. Bonds7

About 2-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one

2-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one (PubChem CID 135414013) has the molecular formula C19H24N4O4S2 and a molecular weight of 436.56 g/mol. Its IUPAC name is 2-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
PubChem CID135414013
Molecular FormulaC19H24N4O4S2
Molecular Weight436.56 g/mol
Exact Mass436.12
IUPAC Name2-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
SMILESCCCc1cc(=O)[nH]c(SCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)n1
InChIInChI=1S/C19H24N4O4S2/c1-2-6-15-13-17(24)21-19(20-15)28-14-18(25)22-9-11-23(12-10-22)29(26,27)16-7-4-3-5-8-16/h3-5,7-8,13H,2,6,9-12,14H2,1H3,(H,20,21,24)
InChIKeyKAGBKAFZSYQNDV-UHFFFAOYSA-N
XLogP1.35
TPSA103.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 135469038
7-{[4-(phenylsulfonyl)piperazin-1-yl]methyl}-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 3557649
6-Methyl-2-({2-oxo-2-[3-(phenylsulfonyl)imidazolidin-1-yl]ethyl}thio)pyrimidin-4-ol
CID 135467199
2-[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 135401275
4-amino-2-[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
CID 135465122
2-[(2-{3-[(4-Methylphenyl)sulfonyl]imidazolidin-1-yl}-2-oxoethyl)thio]-6-propylpyrimidin-4-ol
CID 135470547
3-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-6-methyl-4H-1,2,4-triazin-5-one
CID 135415382
4-[(4-benzylsulfonylpiperazin-1-yl)methyl]-2-methylsulfanyl-1H-pyrimidin-6-one
CID 135600215
2-(Benzylsulfanyl)-6-[2-(4-methanesulfonylpiperazin-1-yl)-2-oxoethyl]-3,4-dihydropyrimidin-4-one
CID 135952638
7-[[4-(4-Fluorophenyl)sulfonylpiperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 6466716
7-[[4-(4-Fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 8059596
2-[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
CID 8222445

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one (CID 135414013) is 2-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one is CCCc1cc(=O)[nH]c(SCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)n1.
What is the InChIKey of 2-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one?
The InChIKey is KAGBKAFZSYQNDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O4S2/c1-2-6-15-13-17(24)21-19(20-15)28-14-18(25)22-9-11-23(12-10-22)29(26,27)16-7-4-3-5-8-16/h3-5,7-8,13H,2,6,9-12,14H2,1H3,(H,20,21,24).
What are the key properties of 2-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one?
2-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one has a molecular weight of 436.56 g/mol, XLogP of 1.35, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135414013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).