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

C16H22N2O4S — CID 43990156

IUPAC1-[4-(4-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]ethanone
SMILESCC(=O)N1CCC2(CC1)OCCN2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H22N2O4S/c1-13-3-5-15(6-4-13)23(20,21)18-11-12-22-16(18)7-9-17(10-8-16)14(2)19/h3-6H,7-12H2,1-2H3
InChIKeyBKSLBUINQIMKBJ-UHFFFAOYSA-N
MW338.43 g/mol
LogP1.35
Rot. Bonds2

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

1-[4-(4-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]ethanone (PubChem CID 43990156) has the molecular formula C16H22N2O4S and a molecular weight of 338.43 g/mol. Its IUPAC name is 1-[4-(4-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]ethanone.

Molecular Properties

Compound Name1-[4-(4-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]ethanone
PubChem CID43990156
Molecular FormulaC16H22N2O4S
Molecular Weight338.43 g/mol
Exact Mass338.13
IUPAC Name1-[4-(4-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]ethanone
SMILESCC(=O)N1CCC2(CC1)OCCN2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H22N2O4S/c1-13-3-5-15(6-4-13)23(20,21)18-11-12-22-16(18)7-9-17(10-8-16)14(2)19/h3-6H,7-12H2,1-2H3
InChIKeyBKSLBUINQIMKBJ-UHFFFAOYSA-N
XLogP1.35
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]ethanone?
The IUPAC name of 1-[4-(4-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]ethanone (CID 43990156) is 1-[4-(4-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]ethanone.
What is the SMILES notation for 1-[4-(4-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]ethanone?
The canonical SMILES for 1-[4-(4-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]ethanone is CC(=O)N1CCC2(CC1)OCCN2S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1-[4-(4-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]ethanone?
The InChIKey is BKSLBUINQIMKBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4S/c1-13-3-5-15(6-4-13)23(20,21)18-11-12-22-16(18)7-9-17(10-8-16)14(2)19/h3-6H,7-12H2,1-2H3.
What are the key properties of 1-[4-(4-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]ethanone?
1-[4-(4-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]ethanone has a molecular weight of 338.43 g/mol, XLogP of 1.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]ethanone is sourced from PubChem (CID 43990156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).