[4-(4-fluoro-3-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-(3-methylphenyl)methanone

C22H25FN2O4S — CID 18564888

IUPAC[4-(4-fluoro-3-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-(3-methylphenyl)methanone
SMILESCc1cccc(C(=O)N2CCC3(CC2)OCCN3S(=O)(=O)c2ccc(F)c(C)c2)c1
InChIInChI=1S/C22H25FN2O4S/c1-16-4-3-5-18(14-16)21(26)24-10-8-22(9-11-24)25(12-13-29-22)30(27,28)19-6-7-20(23)17(2)15-19/h3-7,14-15H,8-13H2,1-2H3
InChIKeyJFJLLTFDFDMOLF-UHFFFAOYSA-N
MW432.52 g/mol
LogP3.10
Rot. Bonds3

About [4-(4-fluoro-3-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-(3-methylphenyl)methanone

[4-(4-fluoro-3-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-(3-methylphenyl)methanone (PubChem CID 18564888) has the molecular formula C22H25FN2O4S and a molecular weight of 432.52 g/mol. Its IUPAC name is [4-(4-fluoro-3-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-(3-methylphenyl)methanone.

Molecular Properties

Compound Name[4-(4-fluoro-3-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-(3-methylphenyl)methanone
PubChem CID18564888
Molecular FormulaC22H25FN2O4S
Molecular Weight432.52 g/mol
Exact Mass432.15
IUPAC Name[4-(4-fluoro-3-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-(3-methylphenyl)methanone
SMILESCc1cccc(C(=O)N2CCC3(CC2)OCCN3S(=O)(=O)c2ccc(F)c(C)c2)c1
InChIInChI=1S/C22H25FN2O4S/c1-16-4-3-5-18(14-16)21(26)24-10-8-22(9-11-24)25(12-13-29-22)30(27,28)19-6-7-20(23)17(2)15-19/h3-7,14-15H,8-13H2,1-2H3
InChIKeyJFJLLTFDFDMOLF-UHFFFAOYSA-N
XLogP3.10
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-tert-butylphenyl)-[4-(4-fluoro-3-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone
CID 18564887
[4-(4-fluoro-3-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-thiophen-2-ylmethanone
CID 20962524
(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]-(4-methylphenyl)methanone
CID 20962497
(3,4-difluorophenyl)-[4-(4-methoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone
CID 22581621
[4-(4-chlorophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-(3,4-dimethoxyphenyl)methanone
CID 20962491
[4-(4-methoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-(3-nitrophenyl)methanone
CID 44827512
[4-(benzenesulfonyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-(2-methylphenyl)methanone
CID 7295643
(4-chloro-3-nitrophenyl)-[4-(4-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone
CID 26843529
(3-chlorophenyl)-(4-thiophen-2-ylsulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl)methanone
CID 22584257
[4-(4-chlorophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-thiophen-2-ylmethanone
CID 20962479
N-(2,5-dimethylphenyl)-2-[4-(4-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-2-oxoacetamide
CID 22584277

Frequently Asked Questions

What is the IUPAC name of [4-(4-fluoro-3-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-(3-methylphenyl)methanone?
The IUPAC name of [4-(4-fluoro-3-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-(3-methylphenyl)methanone (CID 18564888) is [4-(4-fluoro-3-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-(3-methylphenyl)methanone.
What is the SMILES notation for [4-(4-fluoro-3-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-(3-methylphenyl)methanone?
The canonical SMILES for [4-(4-fluoro-3-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-(3-methylphenyl)methanone is Cc1cccc(C(=O)N2CCC3(CC2)OCCN3S(=O)(=O)c2ccc(F)c(C)c2)c1.
What is the InChIKey of [4-(4-fluoro-3-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-(3-methylphenyl)methanone?
The InChIKey is JFJLLTFDFDMOLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O4S/c1-16-4-3-5-18(14-16)21(26)24-10-8-22(9-11-24)25(12-13-29-22)30(27,28)19-6-7-20(23)17(2)15-19/h3-7,14-15H,8-13H2,1-2H3.
What are the key properties of [4-(4-fluoro-3-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-(3-methylphenyl)methanone?
[4-(4-fluoro-3-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-(3-methylphenyl)methanone has a molecular weight of 432.52 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluoro-3-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-(3-methylphenyl)methanone is sourced from PubChem (CID 18564888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).