7-(4-butoxyphenyl)sulfonyl-1,3-dibutylpurine-2,6-dione

C23H32N4O5S — CID 10838321

IUPAC7-(4-butoxyphenyl)sulfonyl-1,3-dibutylpurine-2,6-dione
SMILESCCCCOc1ccc(S(=O)(=O)n2cnc3c2c(=O)n(CCCC)c(=O)n3CCCC)cc1
InChIInChI=1S/C23H32N4O5S/c1-4-7-14-25-21-20(22(28)26(23(25)29)15-8-5-2)27(17-24-21)33(30,31)19-12-10-18(11-13-19)32-16-9-6-3/h10-13,17H,4-9,14-16H2,1-3H3
InChIKeyJEFLLNDHXSBZPS-UHFFFAOYSA-N
MW476.60 g/mol
LogP3.38
Rot. Bonds12

About 7-(4-butoxyphenyl)sulfonyl-1,3-dibutylpurine-2,6-dione

7-(4-butoxyphenyl)sulfonyl-1,3-dibutylpurine-2,6-dione (PubChem CID 10838321) has the molecular formula C23H32N4O5S and a molecular weight of 476.60 g/mol. Its IUPAC name is 7-(4-butoxyphenyl)sulfonyl-1,3-dibutylpurine-2,6-dione.

Molecular Properties

Compound Name7-(4-butoxyphenyl)sulfonyl-1,3-dibutylpurine-2,6-dione
PubChem CID10838321
Molecular FormulaC23H32N4O5S
Molecular Weight476.60 g/mol
Exact Mass476.21
IUPAC Name7-(4-butoxyphenyl)sulfonyl-1,3-dibutylpurine-2,6-dione
SMILESCCCCOc1ccc(S(=O)(=O)n2cnc3c2c(=O)n(CCCC)c(=O)n3CCCC)cc1
InChIInChI=1S/C23H32N4O5S/c1-4-7-14-25-21-20(22(28)26(23(25)29)15-8-5-2)27(17-24-21)33(30,31)19-12-10-18(11-13-19)32-16-9-6-3/h10-13,17H,4-9,14-16H2,1-3H3
InChIKeyJEFLLNDHXSBZPS-UHFFFAOYSA-N
XLogP3.38
TPSA105.19 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.60
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(4-butoxyphenyl)sulfonyl-1,3-dibutylpurine-2,6-dione?
The IUPAC name of 7-(4-butoxyphenyl)sulfonyl-1,3-dibutylpurine-2,6-dione (CID 10838321) is 7-(4-butoxyphenyl)sulfonyl-1,3-dibutylpurine-2,6-dione.
What is the SMILES notation for 7-(4-butoxyphenyl)sulfonyl-1,3-dibutylpurine-2,6-dione?
The canonical SMILES for 7-(4-butoxyphenyl)sulfonyl-1,3-dibutylpurine-2,6-dione is CCCCOc1ccc(S(=O)(=O)n2cnc3c2c(=O)n(CCCC)c(=O)n3CCCC)cc1.
What is the InChIKey of 7-(4-butoxyphenyl)sulfonyl-1,3-dibutylpurine-2,6-dione?
The InChIKey is JEFLLNDHXSBZPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O5S/c1-4-7-14-25-21-20(22(28)26(23(25)29)15-8-5-2)27(17-24-21)33(30,31)19-12-10-18(11-13-19)32-16-9-6-3/h10-13,17H,4-9,14-16H2,1-3H3.
What are the key properties of 7-(4-butoxyphenyl)sulfonyl-1,3-dibutylpurine-2,6-dione?
7-(4-butoxyphenyl)sulfonyl-1,3-dibutylpurine-2,6-dione has a molecular weight of 476.60 g/mol, XLogP of 3.38, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-butoxyphenyl)sulfonyl-1,3-dibutylpurine-2,6-dione is sourced from PubChem (CID 10838321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).