2-[8-(4-acetylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]-1-phenylethanone

C23H26N2O5S — CID 58245188

IUPAC2-[8-(4-acetylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]-1-phenylethanone
SMILESCC(=O)c1ccc(S(=O)(=O)N2CCC3(CC2)OCCN3CC(=O)c2ccccc2)cc1
InChIInChI=1S/C23H26N2O5S/c1-18(26)19-7-9-21(10-8-19)31(28,29)25-13-11-23(12-14-25)24(15-16-30-23)17-22(27)20-5-3-2-4-6-20/h2-10H,11-17H2,1H3
InChIKeyXTUVPPPQUKXLHL-UHFFFAOYSA-N
MW442.54 g/mol
LogP2.59
Rot. Bonds6

About 2-[8-(4-acetylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]-1-phenylethanone

2-[8-(4-acetylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]-1-phenylethanone (PubChem CID 58245188) has the molecular formula C23H26N2O5S and a molecular weight of 442.54 g/mol. Its IUPAC name is 2-[8-(4-acetylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]-1-phenylethanone.

Molecular Properties

Compound Name2-[8-(4-acetylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]-1-phenylethanone
PubChem CID58245188
Molecular FormulaC23H26N2O5S
Molecular Weight442.54 g/mol
Exact Mass442.16
IUPAC Name2-[8-(4-acetylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]-1-phenylethanone
SMILESCC(=O)c1ccc(S(=O)(=O)N2CCC3(CC2)OCCN3CC(=O)c2ccccc2)cc1
InChIInChI=1S/C23H26N2O5S/c1-18(26)19-7-9-21(10-8-19)31(28,29)25-13-11-23(12-14-25)24(15-16-30-23)17-22(27)20-5-3-2-4-6-20/h2-10H,11-17H2,1H3
InChIKeyXTUVPPPQUKXLHL-UHFFFAOYSA-N
XLogP2.59
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[4-amino-4-(hydroxymethyl)piperidin-1-yl]sulfonylphenyl]ethanone
CID 137480244
1-(4-acetylphenyl)-2-(4-morpholin-4-ylsulfonylphenyl)ethanone
CID 162164234
1-[4-[(8-propan-2-yl-1-oxa-4,8-diazaspiro[4.5]decan-4-yl)sulfonyl]phenyl]ethanone
CID 52918753
1-[4-[[4-(4-acetylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methyl]phenyl]ethanone
CID 58245567
4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)benzoic acid
CID 23884260
1-[4-[(8-prop-2-enyl-1-oxa-4,8-diazaspiro[4.5]decan-4-yl)sulfonyl]phenyl]ethanone
CID 46195039
8-(4-acetylphenyl)sulfonyl-4-benzyl-1-methyl-1,4,8-triazaspiro[4.5]decan-3-one
CID 91565819
N-(4-phenylphenyl)-N-[8-(4-phenylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]hydroxylamine
CID 143985182
(2S)-1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-phenylpentan-1-one
CID 41081879
1-(4-piperazin-1-ylsulfonylphenyl)ethanone
CID 2125328
[2-(4-morpholin-4-ylsulfonylphenyl)-2-oxoethyl] benzoate
CID 7868503
2-(3-acetylanilino)-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110824072

Frequently Asked Questions

What is the IUPAC name of 2-[8-(4-acetylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]-1-phenylethanone?
The IUPAC name of 2-[8-(4-acetylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]-1-phenylethanone (CID 58245188) is 2-[8-(4-acetylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]-1-phenylethanone.
What is the SMILES notation for 2-[8-(4-acetylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]-1-phenylethanone?
The canonical SMILES for 2-[8-(4-acetylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]-1-phenylethanone is CC(=O)c1ccc(S(=O)(=O)N2CCC3(CC2)OCCN3CC(=O)c2ccccc2)cc1.
What is the InChIKey of 2-[8-(4-acetylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]-1-phenylethanone?
The InChIKey is XTUVPPPQUKXLHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O5S/c1-18(26)19-7-9-21(10-8-19)31(28,29)25-13-11-23(12-14-25)24(15-16-30-23)17-22(27)20-5-3-2-4-6-20/h2-10H,11-17H2,1H3.
What are the key properties of 2-[8-(4-acetylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]-1-phenylethanone?
2-[8-(4-acetylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]-1-phenylethanone has a molecular weight of 442.54 g/mol, XLogP of 2.59, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(4-acetylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]-1-phenylethanone is sourced from PubChem (CID 58245188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).