8-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]sulfonyl-1,3,7-trimethylpurine-2,6-dione

C18H21FN6O6S2 — CID 3197061

IUPAC8-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]sulfonyl-1,3,7-trimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(S(=O)(=O)N3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)n2C)n(C)c1=O
InChIInChI=1S/C18H21FN6O6S2/c1-21-14-15(22(2)18(27)23(3)16(14)26)20-17(21)33(30,31)25-10-8-24(9-11-25)32(28,29)13-6-4-12(19)5-7-13/h4-7H,8-11H2,1-3H3
InChIKeyNVQAVHDELAJGJT-UHFFFAOYSA-N
MW500.53 g/mol
LogP-1.20
Rot. Bonds4

About 8-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]sulfonyl-1,3,7-trimethylpurine-2,6-dione

8-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]sulfonyl-1,3,7-trimethylpurine-2,6-dione (PubChem CID 3197061) has the molecular formula C18H21FN6O6S2 and a molecular weight of 500.53 g/mol. Its IUPAC name is 8-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]sulfonyl-1,3,7-trimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]sulfonyl-1,3,7-trimethylpurine-2,6-dione
PubChem CID3197061
Molecular FormulaC18H21FN6O6S2
Molecular Weight500.53 g/mol
Exact Mass500.09
IUPAC Name8-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]sulfonyl-1,3,7-trimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(S(=O)(=O)N3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)n2C)n(C)c1=O
InChIInChI=1S/C18H21FN6O6S2/c1-21-14-15(22(2)18(27)23(3)16(14)26)20-17(21)33(30,31)25-10-8-24(9-11-25)32(28,29)13-6-4-12(19)5-7-13/h4-7H,8-11H2,1-3H3
InChIKeyNVQAVHDELAJGJT-UHFFFAOYSA-N
XLogP-1.20
TPSA136.58 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.53
LogP ≤ 5-1.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 8-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]sulfonyl-1,3,7-trimethylpurine-2,6-dione?
The IUPAC name of 8-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]sulfonyl-1,3,7-trimethylpurine-2,6-dione (CID 3197061) is 8-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]sulfonyl-1,3,7-trimethylpurine-2,6-dione.
What is the SMILES notation for 8-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]sulfonyl-1,3,7-trimethylpurine-2,6-dione?
The canonical SMILES for 8-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]sulfonyl-1,3,7-trimethylpurine-2,6-dione is Cn1c(=O)c2c(nc(S(=O)(=O)N3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)n2C)n(C)c1=O.
What is the InChIKey of 8-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]sulfonyl-1,3,7-trimethylpurine-2,6-dione?
The InChIKey is NVQAVHDELAJGJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN6O6S2/c1-21-14-15(22(2)18(27)23(3)16(14)26)20-17(21)33(30,31)25-10-8-24(9-11-25)32(28,29)13-6-4-12(19)5-7-13/h4-7H,8-11H2,1-3H3.
What are the key properties of 8-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]sulfonyl-1,3,7-trimethylpurine-2,6-dione?
8-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]sulfonyl-1,3,7-trimethylpurine-2,6-dione has a molecular weight of 500.53 g/mol, XLogP of -1.20, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]sulfonyl-1,3,7-trimethylpurine-2,6-dione is sourced from PubChem (CID 3197061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).