8-(4-ethylphenyl)sulfonyl-3-(3-fluorophenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one

C21H22FN3O3S — CID 53029804

IUPAC8-(4-ethylphenyl)sulfonyl-3-(3-fluorophenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
SMILESCCc1ccc(S(=O)(=O)N2CCC3(CC2)N=C(c2cccc(F)c2)C(=O)N3)cc1
InChIInChI=1S/C21H22FN3O3S/c1-2-15-6-8-18(9-7-15)29(27,28)25-12-10-21(11-13-25)23-19(20(26)24-21)16-4-3-5-17(22)14-16/h3-9,14H,2,10-13H2,1H3,(H,24,26)
InChIKeyOLJVJAHYADFAIK-UHFFFAOYSA-N
MW415.49 g/mol
LogP2.49
Rot. Bonds4

About 8-(4-ethylphenyl)sulfonyl-3-(3-fluorophenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one

8-(4-ethylphenyl)sulfonyl-3-(3-fluorophenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one (PubChem CID 53029804) has the molecular formula C21H22FN3O3S and a molecular weight of 415.49 g/mol. Its IUPAC name is 8-(4-ethylphenyl)sulfonyl-3-(3-fluorophenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name8-(4-ethylphenyl)sulfonyl-3-(3-fluorophenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
PubChem CID53029804
Molecular FormulaC21H22FN3O3S
Molecular Weight415.49 g/mol
Exact Mass415.14
IUPAC Name8-(4-ethylphenyl)sulfonyl-3-(3-fluorophenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
SMILESCCc1ccc(S(=O)(=O)N2CCC3(CC2)N=C(c2cccc(F)c2)C(=O)N3)cc1
InChIInChI=1S/C21H22FN3O3S/c1-2-15-6-8-18(9-7-15)29(27,28)25-12-10-21(11-13-25)23-19(20(26)24-21)16-4-3-5-17(22)14-16/h3-9,14H,2,10-13H2,1H3,(H,24,26)
InChIKeyOLJVJAHYADFAIK-UHFFFAOYSA-N
XLogP2.49
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-(4-ethylphenyl)sulfonyl-3-(3-fluorophenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 8-(4-ethylphenyl)sulfonyl-3-(3-fluorophenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one (CID 53029804) is 8-(4-ethylphenyl)sulfonyl-3-(3-fluorophenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 8-(4-ethylphenyl)sulfonyl-3-(3-fluorophenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 8-(4-ethylphenyl)sulfonyl-3-(3-fluorophenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one is CCc1ccc(S(=O)(=O)N2CCC3(CC2)N=C(c2cccc(F)c2)C(=O)N3)cc1.
What is the InChIKey of 8-(4-ethylphenyl)sulfonyl-3-(3-fluorophenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one?
The InChIKey is OLJVJAHYADFAIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O3S/c1-2-15-6-8-18(9-7-15)29(27,28)25-12-10-21(11-13-25)23-19(20(26)24-21)16-4-3-5-17(22)14-16/h3-9,14H,2,10-13H2,1H3,(H,24,26).
What are the key properties of 8-(4-ethylphenyl)sulfonyl-3-(3-fluorophenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one?
8-(4-ethylphenyl)sulfonyl-3-(3-fluorophenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one has a molecular weight of 415.49 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-ethylphenyl)sulfonyl-3-(3-fluorophenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 53029804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).