1-[4-(4-chlorophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-2-(4-fluorophenoxy)ethanone

C21H22ClFN2O5S — CID 20962498

IUPAC1-[4-(4-chlorophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-2-(4-fluorophenoxy)ethanone
SMILESO=C(COc1ccc(F)cc1)N1CCC2(CC1)OCCN2S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H22ClFN2O5S/c22-16-1-7-19(8-2-16)31(27,28)25-13-14-30-21(25)9-11-24(12-10-21)20(26)15-29-18-5-3-17(23)4-6-18/h1-8H,9-15H2
InChIKeyBMFYRTWEVBBJFA-UHFFFAOYSA-N
MW468.93 g/mol
LogP2.90
Rot. Bonds5

About 1-[4-(4-chlorophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-2-(4-fluorophenoxy)ethanone

1-[4-(4-chlorophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-2-(4-fluorophenoxy)ethanone (PubChem CID 20962498) has the molecular formula C21H22ClFN2O5S and a molecular weight of 468.93 g/mol. Its IUPAC name is 1-[4-(4-chlorophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-2-(4-fluorophenoxy)ethanone.

Molecular Properties

Compound Name1-[4-(4-chlorophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-2-(4-fluorophenoxy)ethanone
PubChem CID20962498
Molecular FormulaC21H22ClFN2O5S
Molecular Weight468.93 g/mol
Exact Mass468.09
IUPAC Name1-[4-(4-chlorophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-2-(4-fluorophenoxy)ethanone
SMILESO=C(COc1ccc(F)cc1)N1CCC2(CC1)OCCN2S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H22ClFN2O5S/c22-16-1-7-19(8-2-16)31(27,28)25-13-14-30-21(25)9-11-24(12-10-21)20(26)15-29-18-5-3-17(23)4-6-18/h1-8H,9-15H2
InChIKeyBMFYRTWEVBBJFA-UHFFFAOYSA-N
XLogP2.90
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.93
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-chlorophenoxy)-1-[4-(4-fluorophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]ethanone
CID 20962437
1-[4-(4-chlorophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]butan-1-one
CID 20962456
2-methoxy-1-[4-(4-methoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]ethanone
CID 7295622
1-[4-(benzenesulfonyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-2-naphthalen-2-yloxyethanone
CID 22584242
2-(4-chlorophenoxy)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 1074719
[4-(4-chlorophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-(4-methylphenyl)methanone
CID 20962497
[4-(4-chlorophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-(3,4-dimethoxyphenyl)methanone
CID 20962491
2-(4-methoxyphenyl)-1-[4-(4-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]ethanone
CID 22584149
(4-butoxyphenyl)-[4-(4-fluoro-3-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone
CID 20962551
[4-(4-chlorophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-thiophen-2-ylmethanone
CID 20962479
1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-(4-chlorophenoxy)ethanone
CID 18287130
1-[4-(4-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]butan-1-one
CID 7295598

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chlorophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-2-(4-fluorophenoxy)ethanone?
The IUPAC name of 1-[4-(4-chlorophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-2-(4-fluorophenoxy)ethanone (CID 20962498) is 1-[4-(4-chlorophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-2-(4-fluorophenoxy)ethanone.
What is the SMILES notation for 1-[4-(4-chlorophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-2-(4-fluorophenoxy)ethanone?
The canonical SMILES for 1-[4-(4-chlorophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-2-(4-fluorophenoxy)ethanone is O=C(COc1ccc(F)cc1)N1CCC2(CC1)OCCN2S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 1-[4-(4-chlorophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-2-(4-fluorophenoxy)ethanone?
The InChIKey is BMFYRTWEVBBJFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN2O5S/c22-16-1-7-19(8-2-16)31(27,28)25-13-14-30-21(25)9-11-24(12-10-21)20(26)15-29-18-5-3-17(23)4-6-18/h1-8H,9-15H2.
What are the key properties of 1-[4-(4-chlorophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-2-(4-fluorophenoxy)ethanone?
1-[4-(4-chlorophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-2-(4-fluorophenoxy)ethanone has a molecular weight of 468.93 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chlorophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-2-(4-fluorophenoxy)ethanone is sourced from PubChem (CID 20962498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).