4-[3-(8-cyclohexyl-2,6-dioxo-1-propyl-7H-purin-3-yl)propylcarbamoyl]benzenesulfonyl fluoride

C24H30FN5O5S — CID 10839674

IUPAC4-[3-(8-cyclohexyl-2,6-dioxo-1-propyl-7H-purin-3-yl)propylcarbamoyl]benzenesulfonyl fluoride
SMILESCCCn1c(=O)c2[nH]c(C3CCCCC3)nc2n(CCCNC(=O)c2ccc(S(=O)(=O)F)cc2)c1=O
InChIInChI=1S/C24H30FN5O5S/c1-2-14-30-23(32)19-21(28-20(27-19)16-7-4-3-5-8-16)29(24(30)33)15-6-13-26-22(31)17-9-11-18(12-10-17)36(25,34)35/h9-12,16H,2-8,13-15H2,1H3,(H,26,31)(H,27,28)
InChIKeyKAJVJPLKXGLLDA-UHFFFAOYSA-N
MW519.60 g/mol
LogP2.82
Rot. Bonds9

About 4-[3-(8-cyclohexyl-2,6-dioxo-1-propyl-7H-purin-3-yl)propylcarbamoyl]benzenesulfonyl fluoride

4-[3-(8-cyclohexyl-2,6-dioxo-1-propyl-7H-purin-3-yl)propylcarbamoyl]benzenesulfonyl fluoride (PubChem CID 10839674) has the molecular formula C24H30FN5O5S and a molecular weight of 519.60 g/mol. Its IUPAC name is 4-[3-(8-cyclohexyl-2,6-dioxo-1-propyl-7H-purin-3-yl)propylcarbamoyl]benzenesulfonyl fluoride.

Molecular Properties

Compound Name4-[3-(8-cyclohexyl-2,6-dioxo-1-propyl-7H-purin-3-yl)propylcarbamoyl]benzenesulfonyl fluoride
PubChem CID10839674
Molecular FormulaC24H30FN5O5S
Molecular Weight519.60 g/mol
Exact Mass519.20
IUPAC Name4-[3-(8-cyclohexyl-2,6-dioxo-1-propyl-7H-purin-3-yl)propylcarbamoyl]benzenesulfonyl fluoride
SMILESCCCn1c(=O)c2[nH]c(C3CCCCC3)nc2n(CCCNC(=O)c2ccc(S(=O)(=O)F)cc2)c1=O
InChIInChI=1S/C24H30FN5O5S/c1-2-14-30-23(32)19-21(28-20(27-19)16-7-4-3-5-8-16)29(24(30)33)15-6-13-26-22(31)17-9-11-18(12-10-17)36(25,34)35/h9-12,16H,2-8,13-15H2,1H3,(H,26,31)(H,27,28)
InChIKeyKAJVJPLKXGLLDA-UHFFFAOYSA-N
XLogP2.82
TPSA135.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.60
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 4-[3-(8-cyclohexyl-2,6-dioxo-1-propyl-7H-purin-3-yl)propylcarbamoyl]benzenesulfonyl fluoride?
The IUPAC name of 4-[3-(8-cyclohexyl-2,6-dioxo-1-propyl-7H-purin-3-yl)propylcarbamoyl]benzenesulfonyl fluoride (CID 10839674) is 4-[3-(8-cyclohexyl-2,6-dioxo-1-propyl-7H-purin-3-yl)propylcarbamoyl]benzenesulfonyl fluoride.
What is the SMILES notation for 4-[3-(8-cyclohexyl-2,6-dioxo-1-propyl-7H-purin-3-yl)propylcarbamoyl]benzenesulfonyl fluoride?
The canonical SMILES for 4-[3-(8-cyclohexyl-2,6-dioxo-1-propyl-7H-purin-3-yl)propylcarbamoyl]benzenesulfonyl fluoride is CCCn1c(=O)c2[nH]c(C3CCCCC3)nc2n(CCCNC(=O)c2ccc(S(=O)(=O)F)cc2)c1=O.
What is the InChIKey of 4-[3-(8-cyclohexyl-2,6-dioxo-1-propyl-7H-purin-3-yl)propylcarbamoyl]benzenesulfonyl fluoride?
The InChIKey is KAJVJPLKXGLLDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN5O5S/c1-2-14-30-23(32)19-21(28-20(27-19)16-7-4-3-5-8-16)29(24(30)33)15-6-13-26-22(31)17-9-11-18(12-10-17)36(25,34)35/h9-12,16H,2-8,13-15H2,1H3,(H,26,31)(H,27,28).
What are the key properties of 4-[3-(8-cyclohexyl-2,6-dioxo-1-propyl-7H-purin-3-yl)propylcarbamoyl]benzenesulfonyl fluoride?
4-[3-(8-cyclohexyl-2,6-dioxo-1-propyl-7H-purin-3-yl)propylcarbamoyl]benzenesulfonyl fluoride has a molecular weight of 519.60 g/mol, XLogP of 2.82, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(8-cyclohexyl-2,6-dioxo-1-propyl-7H-purin-3-yl)propylcarbamoyl]benzenesulfonyl fluoride is sourced from PubChem (CID 10839674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).