8-[4-[4-(3-chlorophenyl)piperazin-1-yl]sulfonylphenyl]-1-propyl-3,7-dihydropurine-2,6-dione

C24H25ClN6O4S — CID 155528136

IUPAC8-[4-[4-(3-chlorophenyl)piperazin-1-yl]sulfonylphenyl]-1-propyl-3,7-dihydropurine-2,6-dione
SMILESCCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(c5cccc(Cl)c5)CC4)cc3)[nH]c2c1=O
InChIInChI=1S/C24H25ClN6O4S/c1-2-10-31-23(32)20-22(28-24(31)33)27-21(26-20)16-6-8-19(9-7-16)36(34,35)30-13-11-29(12-14-30)18-5-3-4-17(25)15-18/h3-9,15H,2,10-14H2,1H3,(H,26,27)(H,28,33)
InChIKeyOCEXCRHJHSRHEK-UHFFFAOYSA-N
MW529.02 g/mol
LogP2.65
Rot. Bonds6

About 8-[4-[4-(3-chlorophenyl)piperazin-1-yl]sulfonylphenyl]-1-propyl-3,7-dihydropurine-2,6-dione

8-[4-[4-(3-chlorophenyl)piperazin-1-yl]sulfonylphenyl]-1-propyl-3,7-dihydropurine-2,6-dione (PubChem CID 155528136) has the molecular formula C24H25ClN6O4S and a molecular weight of 529.02 g/mol. Its IUPAC name is 8-[4-[4-(3-chlorophenyl)piperazin-1-yl]sulfonylphenyl]-1-propyl-3,7-dihydropurine-2,6-dione.

Molecular Properties

Compound Name8-[4-[4-(3-chlorophenyl)piperazin-1-yl]sulfonylphenyl]-1-propyl-3,7-dihydropurine-2,6-dione
PubChem CID155528136
Molecular FormulaC24H25ClN6O4S
Molecular Weight529.02 g/mol
Exact Mass528.13
IUPAC Name8-[4-[4-(3-chlorophenyl)piperazin-1-yl]sulfonylphenyl]-1-propyl-3,7-dihydropurine-2,6-dione
SMILESCCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(c5cccc(Cl)c5)CC4)cc3)[nH]c2c1=O
InChIInChI=1S/C24H25ClN6O4S/c1-2-10-31-23(32)20-22(28-24(31)33)27-21(26-20)16-6-8-19(9-7-16)36(34,35)30-13-11-29(12-14-30)18-5-3-4-17(25)15-18/h3-9,15H,2,10-14H2,1H3,(H,26,27)(H,28,33)
InChIKeyOCEXCRHJHSRHEK-UHFFFAOYSA-N
XLogP2.65
TPSA124.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.02
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[4-[4-(3-chlorophenyl)piperazin-1-yl]sulfonylphenyl]-1-propyl-3,7-dihydropurine-2,6-dione?
The IUPAC name of 8-[4-[4-(3-chlorophenyl)piperazin-1-yl]sulfonylphenyl]-1-propyl-3,7-dihydropurine-2,6-dione (CID 155528136) is 8-[4-[4-(3-chlorophenyl)piperazin-1-yl]sulfonylphenyl]-1-propyl-3,7-dihydropurine-2,6-dione.
What is the SMILES notation for 8-[4-[4-(3-chlorophenyl)piperazin-1-yl]sulfonylphenyl]-1-propyl-3,7-dihydropurine-2,6-dione?
The canonical SMILES for 8-[4-[4-(3-chlorophenyl)piperazin-1-yl]sulfonylphenyl]-1-propyl-3,7-dihydropurine-2,6-dione is CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(c5cccc(Cl)c5)CC4)cc3)[nH]c2c1=O.
What is the InChIKey of 8-[4-[4-(3-chlorophenyl)piperazin-1-yl]sulfonylphenyl]-1-propyl-3,7-dihydropurine-2,6-dione?
The InChIKey is OCEXCRHJHSRHEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN6O4S/c1-2-10-31-23(32)20-22(28-24(31)33)27-21(26-20)16-6-8-19(9-7-16)36(34,35)30-13-11-29(12-14-30)18-5-3-4-17(25)15-18/h3-9,15H,2,10-14H2,1H3,(H,26,27)(H,28,33).
What are the key properties of 8-[4-[4-(3-chlorophenyl)piperazin-1-yl]sulfonylphenyl]-1-propyl-3,7-dihydropurine-2,6-dione?
8-[4-[4-(3-chlorophenyl)piperazin-1-yl]sulfonylphenyl]-1-propyl-3,7-dihydropurine-2,6-dione has a molecular weight of 529.02 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[4-(3-chlorophenyl)piperazin-1-yl]sulfonylphenyl]-1-propyl-3,7-dihydropurine-2,6-dione is sourced from PubChem (CID 155528136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).