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

C21H20ClN3O4S — CID 53088051

IUPAC8-(4-acetylphenyl)sulfonyl-3-(3-chlorophenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
SMILESCC(=O)c1ccc(S(=O)(=O)N2CCC3(CC2)N=C(c2cccc(Cl)c2)C(=O)N3)cc1
InChIInChI=1S/C21H20ClN3O4S/c1-14(26)15-5-7-18(8-6-15)30(28,29)25-11-9-21(10-12-25)23-19(20(27)24-21)16-3-2-4-17(22)13-16/h2-8,13H,9-12H2,1H3,(H,24,27)
InChIKeyGIHUPGYIVKHBBM-UHFFFAOYSA-N
MW445.93 g/mol
LogP2.64
Rot. Bonds4

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

8-(4-acetylphenyl)sulfonyl-3-(3-chlorophenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one (PubChem CID 53088051) has the molecular formula C21H20ClN3O4S and a molecular weight of 445.93 g/mol. Its IUPAC name is 8-(4-acetylphenyl)sulfonyl-3-(3-chlorophenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name8-(4-acetylphenyl)sulfonyl-3-(3-chlorophenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
PubChem CID53088051
Molecular FormulaC21H20ClN3O4S
Molecular Weight445.93 g/mol
Exact Mass445.09
IUPAC Name8-(4-acetylphenyl)sulfonyl-3-(3-chlorophenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
SMILESCC(=O)c1ccc(S(=O)(=O)N2CCC3(CC2)N=C(c2cccc(Cl)c2)C(=O)N3)cc1
InChIInChI=1S/C21H20ClN3O4S/c1-14(26)15-5-7-18(8-6-15)30(28,29)25-11-9-21(10-12-25)23-19(20(27)24-21)16-3-2-4-17(22)13-16/h2-8,13H,9-12H2,1H3,(H,24,27)
InChIKeyGIHUPGYIVKHBBM-UHFFFAOYSA-N
XLogP2.64
TPSA95.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.93
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3-chlorophenyl)-8-(2,4-dimethylphenyl)sulfonyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one
CID 53029822
8-(4-chlorophenyl)sulfonyl-3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
CID 53029773
8-(4-ethylphenyl)sulfonyl-3-(3-fluorophenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
CID 53029804
8-(4-ethylphenyl)sulfonyl-3-phenyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one
CID 53029731
8-(3,4-dimethylphenyl)sulfonyl-3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
CID 53029737
8-(3-chlorobenzoyl)-3-(4-chlorophenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
CID 20911512
8-(2,4-dimethylphenyl)sulfonyl-3-phenyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one
CID 53029742
1-[4-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]ethanone
CID 9337874
8-(4-chlorobenzoyl)-3-(4-chlorophenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
CID 20911516
8-(4-fluorophenyl)sulfonyl-3-thiophen-2-yl-1,4,8-triazaspiro[4.5]dec-3-en-2-one
CID 22425008
2-[3-(3-chlorophenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 53029402
8-[(3-chlorophenyl)methyl]-3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
CID 53029512

Frequently Asked Questions

What is the IUPAC name of 8-(4-acetylphenyl)sulfonyl-3-(3-chlorophenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 8-(4-acetylphenyl)sulfonyl-3-(3-chlorophenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one (CID 53088051) is 8-(4-acetylphenyl)sulfonyl-3-(3-chlorophenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 8-(4-acetylphenyl)sulfonyl-3-(3-chlorophenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 8-(4-acetylphenyl)sulfonyl-3-(3-chlorophenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one is CC(=O)c1ccc(S(=O)(=O)N2CCC3(CC2)N=C(c2cccc(Cl)c2)C(=O)N3)cc1.
What is the InChIKey of 8-(4-acetylphenyl)sulfonyl-3-(3-chlorophenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one?
The InChIKey is GIHUPGYIVKHBBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O4S/c1-14(26)15-5-7-18(8-6-15)30(28,29)25-11-9-21(10-12-25)23-19(20(27)24-21)16-3-2-4-17(22)13-16/h2-8,13H,9-12H2,1H3,(H,24,27).
What are the key properties of 8-(4-acetylphenyl)sulfonyl-3-(3-chlorophenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one?
8-(4-acetylphenyl)sulfonyl-3-(3-chlorophenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one has a molecular weight of 445.93 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-acetylphenyl)sulfonyl-3-(3-chlorophenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 53088051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).