2-butylsulfonyl-9-(3-fluorophenyl)-6-methyl-2,6,9-triazaspiro[4.5]decan-8-one

C18H26FN3O3S — CID 131642895

IUPAC2-butylsulfonyl-9-(3-fluorophenyl)-6-methyl-2,6,9-triazaspiro[4.5]decan-8-one
SMILESCCCCS(=O)(=O)N1CCC2(CN(c3cccc(F)c3)C(=O)CN2C)C1
InChIInChI=1S/C18H26FN3O3S/c1-3-4-10-26(24,25)21-9-8-18(13-21)14-22(17(23)12-20(18)2)16-7-5-6-15(19)11-16/h5-7,11H,3-4,8-10,12-14H2,1-2H3
InChIKeyOZFCIZGDPUZEPZ-UHFFFAOYSA-N
MW383.49 g/mol
LogP1.68
Rot. Bonds5

About 2-butylsulfonyl-9-(3-fluorophenyl)-6-methyl-2,6,9-triazaspiro[4.5]decan-8-one

2-butylsulfonyl-9-(3-fluorophenyl)-6-methyl-2,6,9-triazaspiro[4.5]decan-8-one (PubChem CID 131642895) has the molecular formula C18H26FN3O3S and a molecular weight of 383.49 g/mol. Its IUPAC name is 2-butylsulfonyl-9-(3-fluorophenyl)-6-methyl-2,6,9-triazaspiro[4.5]decan-8-one.

Molecular Properties

Compound Name2-butylsulfonyl-9-(3-fluorophenyl)-6-methyl-2,6,9-triazaspiro[4.5]decan-8-one
PubChem CID131642895
Molecular FormulaC18H26FN3O3S
Molecular Weight383.49 g/mol
Exact Mass383.17
IUPAC Name2-butylsulfonyl-9-(3-fluorophenyl)-6-methyl-2,6,9-triazaspiro[4.5]decan-8-one
SMILESCCCCS(=O)(=O)N1CCC2(CN(c3cccc(F)c3)C(=O)CN2C)C1
InChIInChI=1S/C18H26FN3O3S/c1-3-4-10-26(24,25)21-9-8-18(13-21)14-22(17(23)12-20(18)2)16-7-5-6-15(19)11-16/h5-7,11H,3-4,8-10,12-14H2,1-2H3
InChIKeyOZFCIZGDPUZEPZ-UHFFFAOYSA-N
XLogP1.68
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-butylsulfonyl-9-(3-fluorophenyl)-6-methyl-2,6,9-triazaspiro[4.5]decan-8-one?
The IUPAC name of 2-butylsulfonyl-9-(3-fluorophenyl)-6-methyl-2,6,9-triazaspiro[4.5]decan-8-one (CID 131642895) is 2-butylsulfonyl-9-(3-fluorophenyl)-6-methyl-2,6,9-triazaspiro[4.5]decan-8-one.
What is the SMILES notation for 2-butylsulfonyl-9-(3-fluorophenyl)-6-methyl-2,6,9-triazaspiro[4.5]decan-8-one?
The canonical SMILES for 2-butylsulfonyl-9-(3-fluorophenyl)-6-methyl-2,6,9-triazaspiro[4.5]decan-8-one is CCCCS(=O)(=O)N1CCC2(CN(c3cccc(F)c3)C(=O)CN2C)C1.
What is the InChIKey of 2-butylsulfonyl-9-(3-fluorophenyl)-6-methyl-2,6,9-triazaspiro[4.5]decan-8-one?
The InChIKey is OZFCIZGDPUZEPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26FN3O3S/c1-3-4-10-26(24,25)21-9-8-18(13-21)14-22(17(23)12-20(18)2)16-7-5-6-15(19)11-16/h5-7,11H,3-4,8-10,12-14H2,1-2H3.
What are the key properties of 2-butylsulfonyl-9-(3-fluorophenyl)-6-methyl-2,6,9-triazaspiro[4.5]decan-8-one?
2-butylsulfonyl-9-(3-fluorophenyl)-6-methyl-2,6,9-triazaspiro[4.5]decan-8-one has a molecular weight of 383.49 g/mol, XLogP of 1.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfonyl-9-(3-fluorophenyl)-6-methyl-2,6,9-triazaspiro[4.5]decan-8-one is sourced from PubChem (CID 131642895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).