1-[4-(2,4,6-trimethylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]butan-1-one

C20H30N2O4S — CID 7295629

IUPAC1-[4-(2,4,6-trimethylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]butan-1-one
SMILESCCCC(=O)N1CCC2(CC1)OCCN2S(=O)(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C20H30N2O4S/c1-5-6-18(23)21-9-7-20(8-10-21)22(11-12-26-20)27(24,25)19-16(3)13-15(2)14-17(19)4/h13-14H,5-12H2,1-4H3
InChIKeyOBGCDKYVKRXIKN-UHFFFAOYSA-N
MW394.54 g/mol
LogP2.75
Rot. Bonds4

About 1-[4-(2,4,6-trimethylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]butan-1-one

1-[4-(2,4,6-trimethylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]butan-1-one (PubChem CID 7295629) has the molecular formula C20H30N2O4S and a molecular weight of 394.54 g/mol. Its IUPAC name is 1-[4-(2,4,6-trimethylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]butan-1-one.

Molecular Properties

Compound Name1-[4-(2,4,6-trimethylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]butan-1-one
PubChem CID7295629
Molecular FormulaC20H30N2O4S
Molecular Weight394.54 g/mol
Exact Mass394.19
IUPAC Name1-[4-(2,4,6-trimethylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]butan-1-one
SMILESCCCC(=O)N1CCC2(CC1)OCCN2S(=O)(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C20H30N2O4S/c1-5-6-18(23)21-9-7-20(8-10-21)22(11-12-26-20)27(24,25)19-16(3)13-15(2)14-17(19)4/h13-14H,5-12H2,1-4H3
InChIKeyOBGCDKYVKRXIKN-UHFFFAOYSA-N
XLogP2.75
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,4,6-trimethylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]butan-1-one?
The IUPAC name of 1-[4-(2,4,6-trimethylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]butan-1-one (CID 7295629) is 1-[4-(2,4,6-trimethylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]butan-1-one.
What is the SMILES notation for 1-[4-(2,4,6-trimethylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]butan-1-one?
The canonical SMILES for 1-[4-(2,4,6-trimethylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]butan-1-one is CCCC(=O)N1CCC2(CC1)OCCN2S(=O)(=O)c1c(C)cc(C)cc1C.
What is the InChIKey of 1-[4-(2,4,6-trimethylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]butan-1-one?
The InChIKey is OBGCDKYVKRXIKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O4S/c1-5-6-18(23)21-9-7-20(8-10-21)22(11-12-26-20)27(24,25)19-16(3)13-15(2)14-17(19)4/h13-14H,5-12H2,1-4H3.
What are the key properties of 1-[4-(2,4,6-trimethylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]butan-1-one?
1-[4-(2,4,6-trimethylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]butan-1-one has a molecular weight of 394.54 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,4,6-trimethylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]butan-1-one is sourced from PubChem (CID 7295629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).