4-benzyl-8-(3,5-dichloro-4-hydroxyphenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-3-one;ethane

C22H27Cl2N3O4S — CID 143985173

IUPAC4-benzyl-8-(3,5-dichloro-4-hydroxyphenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-3-one;ethane
SMILESCC.O=C1CNC2(CCN(S(=O)(=O)c3cc(Cl)c(O)c(Cl)c3)CC2)N1Cc1ccccc1
InChIInChI=1S/C20H21Cl2N3O4S.C2H6/c21-16-10-15(11-17(22)19(16)27)30(28,29)24-8-6-20(7-9-24)23-12-18(26)25(20)13-14-4-2-1-3-5-14;1-2/h1-5,10-11,23,27H,6-9,12-13H2;1-2H3
InChIKeyUJIIQLSZIZYXMC-UHFFFAOYSA-N
MW500.45 g/mol
LogP3.84
Rot. Bonds4

About 4-benzyl-8-(3,5-dichloro-4-hydroxyphenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-3-one;ethane

4-benzyl-8-(3,5-dichloro-4-hydroxyphenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-3-one;ethane (PubChem CID 143985173) has the molecular formula C22H27Cl2N3O4S and a molecular weight of 500.45 g/mol. Its IUPAC name is 4-benzyl-8-(3,5-dichloro-4-hydroxyphenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-3-one;ethane.

Molecular Properties

Compound Name4-benzyl-8-(3,5-dichloro-4-hydroxyphenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-3-one;ethane
PubChem CID143985173
Molecular FormulaC22H27Cl2N3O4S
Molecular Weight500.45 g/mol
Exact Mass499.11
IUPAC Name4-benzyl-8-(3,5-dichloro-4-hydroxyphenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-3-one;ethane
SMILESCC.O=C1CNC2(CCN(S(=O)(=O)c3cc(Cl)c(O)c(Cl)c3)CC2)N1Cc1ccccc1
InChIInChI=1S/C20H21Cl2N3O4S.C2H6/c21-16-10-15(11-17(22)19(16)27)30(28,29)24-8-6-20(7-9-24)23-12-18(26)25(20)13-14-4-2-1-3-5-14;1-2/h1-5,10-11,23,27H,6-9,12-13H2;1-2H3
InChIKeyUJIIQLSZIZYXMC-UHFFFAOYSA-N
XLogP3.84
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.45
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-benzyl-1,4,8-triazaspiro[4.5]decan-3-one
CID 46195333
4-benzyl-8-(3,5-dichloro-2-hydroxyphenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-2-one;4-benzyl-8-(3,5-dichloro-4-hydroxyphenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-2-one;4-benzyl-8-(4-prop-1-en-2-ylphenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-2-one
CID 158319447
3-[[3-oxo-8-(2,4,6-trimethylphenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-4-yl]methyl]benzonitrile
CID 11683859
8-(3,4-dichlorophenyl)sulfonyl-4-[[(2R)-oxolan-2-yl]methyl]-1,4,8-triazaspiro[4.5]decan-3-one
CID 93145425
methyl 4-[[3-oxo-8-(2-phenylacetyl)-1,4,8-triazaspiro[4.5]decan-4-yl]methyl]benzoate
CID 67166092
(2S)-4-benzyl-8-(4-fluorophenyl)sulfonyl-2-methyl-1,4,8-triazaspiro[4.5]decan-3-one
CID 93145891
4-acetylbenzenesulfonyl chloride;8-(4-acetylphenyl)sulfonyl-4-benzyl-1,4,8-triazaspiro[4.5]decan-3-one;1-(4-acetylphenyl)sulfonylpiperidin-4-one;8-(4-acetylphenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-3-one;dooctaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81-hentetracontayne;hexahexaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65-tritriacontayne;hexahexaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65-tritriacontayne
CID 157465673
2,4-dibenzyl-8-(4-ethylphenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-3-one
CID 11577002
3-benzyl-2,2-dimethylimidazolidin-4-one
CID 57433089
1-(3,5-dichloro-4-hydroxyphenyl)sulfonylpiperidin-4-one
CID 58245471
(2R)-4-benzyl-2-methyl-8-[3-(trifluoromethyl)phenyl]sulfonyl-1,4,8-triazaspiro[4.5]decan-3-one
CID 93145886
8-(4-acetylphenyl)sulfonyl-4-benzyl-1-methyl-1,4,8-triazaspiro[4.5]decan-3-one
CID 91565819

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-8-(3,5-dichloro-4-hydroxyphenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-3-one;ethane?
The IUPAC name of 4-benzyl-8-(3,5-dichloro-4-hydroxyphenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-3-one;ethane (CID 143985173) is 4-benzyl-8-(3,5-dichloro-4-hydroxyphenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-3-one;ethane.
What is the SMILES notation for 4-benzyl-8-(3,5-dichloro-4-hydroxyphenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-3-one;ethane?
The canonical SMILES for 4-benzyl-8-(3,5-dichloro-4-hydroxyphenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-3-one;ethane is CC.O=C1CNC2(CCN(S(=O)(=O)c3cc(Cl)c(O)c(Cl)c3)CC2)N1Cc1ccccc1.
What is the InChIKey of 4-benzyl-8-(3,5-dichloro-4-hydroxyphenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-3-one;ethane?
The InChIKey is UJIIQLSZIZYXMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2N3O4S.C2H6/c21-16-10-15(11-17(22)19(16)27)30(28,29)24-8-6-20(7-9-24)23-12-18(26)25(20)13-14-4-2-1-3-5-14;1-2/h1-5,10-11,23,27H,6-9,12-13H2;1-2H3.
What are the key properties of 4-benzyl-8-(3,5-dichloro-4-hydroxyphenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-3-one;ethane?
4-benzyl-8-(3,5-dichloro-4-hydroxyphenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-3-one;ethane has a molecular weight of 500.45 g/mol, XLogP of 3.84, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-8-(3,5-dichloro-4-hydroxyphenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-3-one;ethane is sourced from PubChem (CID 143985173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).