[4-(benzenesulfonyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-(5-chloro-2-methoxyphenyl)methanone

C21H23ClN2O5S — CID 22584244

IUPAC[4-(benzenesulfonyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-(5-chloro-2-methoxyphenyl)methanone
SMILESCOc1ccc(Cl)cc1C(=O)N1CCC2(CC1)OCCN2S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H23ClN2O5S/c1-28-19-8-7-16(22)15-18(19)20(25)23-11-9-21(10-12-23)24(13-14-29-21)30(26,27)17-5-3-2-4-6-17/h2-8,15H,9-14H2,1H3
InChIKeyYBPMNURIBNAHQB-UHFFFAOYSA-N
MW450.94 g/mol
LogP3.00
Rot. Bonds4

About [4-(benzenesulfonyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-(5-chloro-2-methoxyphenyl)methanone

[4-(benzenesulfonyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-(5-chloro-2-methoxyphenyl)methanone (PubChem CID 22584244) has the molecular formula C21H23ClN2O5S and a molecular weight of 450.94 g/mol. Its IUPAC name is [4-(benzenesulfonyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-(5-chloro-2-methoxyphenyl)methanone.

Molecular Properties

Compound Name[4-(benzenesulfonyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-(5-chloro-2-methoxyphenyl)methanone
PubChem CID22584244
Molecular FormulaC21H23ClN2O5S
Molecular Weight450.94 g/mol
Exact Mass450.10
IUPAC Name[4-(benzenesulfonyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-(5-chloro-2-methoxyphenyl)methanone
SMILESCOc1ccc(Cl)cc1C(=O)N1CCC2(CC1)OCCN2S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H23ClN2O5S/c1-28-19-8-7-16(22)15-18(19)20(25)23-11-9-21(10-12-23)24(13-14-29-21)30(26,27)17-5-3-2-4-6-17/h2-8,15H,9-14H2,1H3
InChIKeyYBPMNURIBNAHQB-UHFFFAOYSA-N
XLogP3.00
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.94
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(benzenesulfonyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-(5-chloro-2-methoxyphenyl)methanone?
The IUPAC name of [4-(benzenesulfonyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-(5-chloro-2-methoxyphenyl)methanone (CID 22584244) is [4-(benzenesulfonyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-(5-chloro-2-methoxyphenyl)methanone.
What is the SMILES notation for [4-(benzenesulfonyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-(5-chloro-2-methoxyphenyl)methanone?
The canonical SMILES for [4-(benzenesulfonyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-(5-chloro-2-methoxyphenyl)methanone is COc1ccc(Cl)cc1C(=O)N1CCC2(CC1)OCCN2S(=O)(=O)c1ccccc1.
What is the InChIKey of [4-(benzenesulfonyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-(5-chloro-2-methoxyphenyl)methanone?
The InChIKey is YBPMNURIBNAHQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O5S/c1-28-19-8-7-16(22)15-18(19)20(25)23-11-9-21(10-12-23)24(13-14-29-21)30(26,27)17-5-3-2-4-6-17/h2-8,15H,9-14H2,1H3.
What are the key properties of [4-(benzenesulfonyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-(5-chloro-2-methoxyphenyl)methanone?
[4-(benzenesulfonyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-(5-chloro-2-methoxyphenyl)methanone has a molecular weight of 450.94 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(benzenesulfonyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-(5-chloro-2-methoxyphenyl)methanone is sourced from PubChem (CID 22584244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).