2-[8-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]ethyl 2,4,6-trimethylbenzenesulfonate

C36H44FN3O6S — CID 102601917

IUPAC2-[8-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]ethyl 2,4,6-trimethylbenzenesulfonate
SMILESCc1cc(C)c(S(=O)(=O)OCCN2CN(c3ccccc3)C3(CCN(CCCC4(c5ccc(F)cc5)OCCO4)CC3)C2=O)c(C)c1
InChIInChI=1S/C36H44FN3O6S/c1-27-24-28(2)33(29(3)25-27)47(42,43)46-21-20-39-26-40(32-8-5-4-6-9-32)35(34(39)41)15-18-38(19-16-35)17-7-14-36(44-22-23-45-36)30-10-12-31(37)13-11-30/h4-6,8-13,24-25H,7,14-23,26H2,1-3H3
InChIKeyFUKZXDHFSKEKGK-UHFFFAOYSA-N
MW665.83 g/mol
LogP5.28
Rot. Bonds11

About 2-[8-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]ethyl 2,4,6-trimethylbenzenesulfonate

2-[8-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]ethyl 2,4,6-trimethylbenzenesulfonate (PubChem CID 102601917) has the molecular formula C36H44FN3O6S and a molecular weight of 665.83 g/mol. Its IUPAC name is 2-[8-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]ethyl 2,4,6-trimethylbenzenesulfonate.

Molecular Properties

Compound Name2-[8-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]ethyl 2,4,6-trimethylbenzenesulfonate
PubChem CID102601917
Molecular FormulaC36H44FN3O6S
Molecular Weight665.83 g/mol
Exact Mass665.29
IUPAC Name2-[8-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]ethyl 2,4,6-trimethylbenzenesulfonate
SMILESCc1cc(C)c(S(=O)(=O)OCCN2CN(c3ccccc3)C3(CCN(CCCC4(c5ccc(F)cc5)OCCO4)CC3)C2=O)c(C)c1
InChIInChI=1S/C36H44FN3O6S/c1-27-24-28(2)33(29(3)25-27)47(42,43)46-21-20-39-26-40(32-8-5-4-6-9-32)35(34(39)41)15-18-38(19-16-35)17-7-14-36(44-22-23-45-36)30-10-12-31(37)13-11-30/h4-6,8-13,24-25H,7,14-23,26H2,1-3H3
InChIKeyFUKZXDHFSKEKGK-UHFFFAOYSA-N
XLogP5.28
TPSA88.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.83
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[8-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]ethyl 2,4,6-trimethylbenzenesulfonate?
The IUPAC name of 2-[8-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]ethyl 2,4,6-trimethylbenzenesulfonate (CID 102601917) is 2-[8-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]ethyl 2,4,6-trimethylbenzenesulfonate.
What is the SMILES notation for 2-[8-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]ethyl 2,4,6-trimethylbenzenesulfonate?
The canonical SMILES for 2-[8-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]ethyl 2,4,6-trimethylbenzenesulfonate is Cc1cc(C)c(S(=O)(=O)OCCN2CN(c3ccccc3)C3(CCN(CCCC4(c5ccc(F)cc5)OCCO4)CC3)C2=O)c(C)c1.
What is the InChIKey of 2-[8-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]ethyl 2,4,6-trimethylbenzenesulfonate?
The InChIKey is FUKZXDHFSKEKGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44FN3O6S/c1-27-24-28(2)33(29(3)25-27)47(42,43)46-21-20-39-26-40(32-8-5-4-6-9-32)35(34(39)41)15-18-38(19-16-35)17-7-14-36(44-22-23-45-36)30-10-12-31(37)13-11-30/h4-6,8-13,24-25H,7,14-23,26H2,1-3H3.
What are the key properties of 2-[8-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]ethyl 2,4,6-trimethylbenzenesulfonate?
2-[8-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]ethyl 2,4,6-trimethylbenzenesulfonate has a molecular weight of 665.83 g/mol, XLogP of 5.28, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]ethyl 2,4,6-trimethylbenzenesulfonate is sourced from PubChem (CID 102601917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).