8-(4-acetylphenyl)sulfonyl-4-benzyl-1-methyl-1,4,8-triazaspiro[4.5]decan-3-one

C23H27N3O4S — CID 91565819

IUPAC8-(4-acetylphenyl)sulfonyl-4-benzyl-1-methyl-1,4,8-triazaspiro[4.5]decan-3-one
SMILESCC(=O)c1ccc(S(=O)(=O)N2CCC3(CC2)N(C)CC(=O)N3Cc2ccccc2)cc1
InChIInChI=1S/C23H27N3O4S/c1-18(27)20-8-10-21(11-9-20)31(29,30)25-14-12-23(13-15-25)24(2)17-22(28)26(23)16-19-6-4-3-5-7-19/h3-11H,12-17H2,1-2H3
InChIKeyXSZVQBJPLVDBJI-UHFFFAOYSA-N
MW441.55 g/mol
LogP2.34
Rot. Bonds5

About 8-(4-acetylphenyl)sulfonyl-4-benzyl-1-methyl-1,4,8-triazaspiro[4.5]decan-3-one

8-(4-acetylphenyl)sulfonyl-4-benzyl-1-methyl-1,4,8-triazaspiro[4.5]decan-3-one (PubChem CID 91565819) has the molecular formula C23H27N3O4S and a molecular weight of 441.55 g/mol. Its IUPAC name is 8-(4-acetylphenyl)sulfonyl-4-benzyl-1-methyl-1,4,8-triazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name8-(4-acetylphenyl)sulfonyl-4-benzyl-1-methyl-1,4,8-triazaspiro[4.5]decan-3-one
PubChem CID91565819
Molecular FormulaC23H27N3O4S
Molecular Weight441.55 g/mol
Exact Mass441.17
IUPAC Name8-(4-acetylphenyl)sulfonyl-4-benzyl-1-methyl-1,4,8-triazaspiro[4.5]decan-3-one
SMILESCC(=O)c1ccc(S(=O)(=O)N2CCC3(CC2)N(C)CC(=O)N3Cc2ccccc2)cc1
InChIInChI=1S/C23H27N3O4S/c1-18(27)20-8-10-21(11-9-20)31(29,30)25-14-12-23(13-15-25)24(2)17-22(28)26(23)16-19-6-4-3-5-7-19/h3-11H,12-17H2,1-2H3
InChIKeyXSZVQBJPLVDBJI-UHFFFAOYSA-N
XLogP2.34
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[4-amino-4-(hydroxymethyl)piperidin-1-yl]sulfonylphenyl]ethanone
CID 137480244
2-[8-(4-acetylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]-1-phenylethanone
CID 58245188
1-[4-[4-[(4-bromophenyl)methyl]piperazin-1-yl]sulfonylphenyl]ethanone
CID 31380445
[4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]phenyl]-(4-benzylpiperazin-1-yl)methanone
CID 43922265
8-(4-acetylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-3-one;4-benzyl-8-(3,5-dichloro-2-hydroxyphenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-2-one
CID 158183769
1-[4-[4-[4-(methylsulfanylmethyl)benzoyl]piperazin-1-yl]sulfonylphenyl]ethanone
CID 18111865
1-[4-[4-[4-(methoxymethyl)benzoyl]piperazin-1-yl]sulfonylphenyl]ethanone
CID 8623677
(2S)-1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-phenylpentan-1-one
CID 41081879
1-[4-[4-(3-phenoxypropyl)piperazin-1-yl]sulfonylphenyl]ethanone
CID 9044143
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
1-(4-piperazin-1-ylsulfonylphenyl)ethanone
CID 2125328
4-[(4-benzyl-1,4-diazepan-1-yl)sulfonyl]benzoic acid
CID 120613639

Frequently Asked Questions

What is the IUPAC name of 8-(4-acetylphenyl)sulfonyl-4-benzyl-1-methyl-1,4,8-triazaspiro[4.5]decan-3-one?
The IUPAC name of 8-(4-acetylphenyl)sulfonyl-4-benzyl-1-methyl-1,4,8-triazaspiro[4.5]decan-3-one (CID 91565819) is 8-(4-acetylphenyl)sulfonyl-4-benzyl-1-methyl-1,4,8-triazaspiro[4.5]decan-3-one.
What is the SMILES notation for 8-(4-acetylphenyl)sulfonyl-4-benzyl-1-methyl-1,4,8-triazaspiro[4.5]decan-3-one?
The canonical SMILES for 8-(4-acetylphenyl)sulfonyl-4-benzyl-1-methyl-1,4,8-triazaspiro[4.5]decan-3-one is CC(=O)c1ccc(S(=O)(=O)N2CCC3(CC2)N(C)CC(=O)N3Cc2ccccc2)cc1.
What is the InChIKey of 8-(4-acetylphenyl)sulfonyl-4-benzyl-1-methyl-1,4,8-triazaspiro[4.5]decan-3-one?
The InChIKey is XSZVQBJPLVDBJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4S/c1-18(27)20-8-10-21(11-9-20)31(29,30)25-14-12-23(13-15-25)24(2)17-22(28)26(23)16-19-6-4-3-5-7-19/h3-11H,12-17H2,1-2H3.
What are the key properties of 8-(4-acetylphenyl)sulfonyl-4-benzyl-1-methyl-1,4,8-triazaspiro[4.5]decan-3-one?
8-(4-acetylphenyl)sulfonyl-4-benzyl-1-methyl-1,4,8-triazaspiro[4.5]decan-3-one has a molecular weight of 441.55 g/mol, XLogP of 2.34, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-acetylphenyl)sulfonyl-4-benzyl-1-methyl-1,4,8-triazaspiro[4.5]decan-3-one is sourced from PubChem (CID 91565819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).