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

C19H23ClN4O4S2 — CID 135469038

IUPAC2-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
SMILESCCCc1cc(=O)[nH]c(SCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)n1
InChIInChI=1S/C19H23ClN4O4S2/c1-2-3-15-12-17(25)22-19(21-15)29-13-18(26)23-8-10-24(11-9-23)30(27,28)16-6-4-14(20)5-7-16/h4-7,12H,2-3,8-11,13H2,1H3,(H,21,22,25)
InChIKeyRERITVUWOCVJMY-UHFFFAOYSA-N
MW471.00 g/mol
LogP2.00
Rot. Bonds7

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

2-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one (PubChem CID 135469038) has the molecular formula C19H23ClN4O4S2 and a molecular weight of 471.00 g/mol. Its IUPAC name is 2-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
PubChem CID135469038
Molecular FormulaC19H23ClN4O4S2
Molecular Weight471.00 g/mol
Exact Mass470.08
IUPAC Name2-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
SMILESCCCc1cc(=O)[nH]c(SCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)n1
InChIInChI=1S/C19H23ClN4O4S2/c1-2-3-15-12-17(25)22-19(21-15)29-13-18(26)23-8-10-24(11-9-23)30(27,28)16-6-4-14(20)5-7-16/h4-7,12H,2-3,8-11,13H2,1H3,(H,21,22,25)
InChIKeyRERITVUWOCVJMY-UHFFFAOYSA-N
XLogP2.00
TPSA103.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.00
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one (CID 135469038) is 2-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one is CCCc1cc(=O)[nH]c(SCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)n1.
What is the InChIKey of 2-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one?
The InChIKey is RERITVUWOCVJMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN4O4S2/c1-2-3-15-12-17(25)22-19(21-15)29-13-18(26)23-8-10-24(11-9-23)30(27,28)16-6-4-14(20)5-7-16/h4-7,12H,2-3,8-11,13H2,1H3,(H,21,22,25).
What are the key properties of 2-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one?
2-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one has a molecular weight of 471.00 g/mol, XLogP of 2.00, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135469038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).