1-[(6S)-4-benzylsulfonyl-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone

C17H24N2O4S — CID 95043176

IUPAC1-[(6S)-4-benzylsulfonyl-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone
SMILESCC(=O)N1CCC[C@]2(C1)CN(S(=O)(=O)Cc1ccccc1)CCO2
InChIInChI=1S/C17H24N2O4S/c1-15(20)18-9-5-8-17(13-18)14-19(10-11-23-17)24(21,22)12-16-6-3-2-4-7-16/h2-4,6-7H,5,8-14H2,1H3/t17-/m0/s1
InChIKeyXTOYZVGASVZHGJ-KRWDZBQOSA-N
MW352.46 g/mol
LogP1.23
Rot. Bonds3

About 1-[(6S)-4-benzylsulfonyl-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone

1-[(6S)-4-benzylsulfonyl-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone (PubChem CID 95043176) has the molecular formula C17H24N2O4S and a molecular weight of 352.46 g/mol. Its IUPAC name is 1-[(6S)-4-benzylsulfonyl-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone.

Molecular Properties

Compound Name1-[(6S)-4-benzylsulfonyl-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone
PubChem CID95043176
Molecular FormulaC17H24N2O4S
Molecular Weight352.46 g/mol
Exact Mass352.15
IUPAC Name1-[(6S)-4-benzylsulfonyl-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone
SMILESCC(=O)N1CCC[C@]2(C1)CN(S(=O)(=O)Cc1ccccc1)CCO2
InChIInChI=1S/C17H24N2O4S/c1-15(20)18-9-5-8-17(13-18)14-19(10-11-23-17)24(21,22)12-16-6-3-2-4-7-16/h2-4,6-7H,5,8-14H2,1H3/t17-/m0/s1
InChIKeyXTOYZVGASVZHGJ-KRWDZBQOSA-N
XLogP1.23
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(benzenesulfonyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone
CID 134077394
1-[(6R)-8-(benzenesulfonyl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]ethanone
CID 97449128
1-[(6R)-4-methyl-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]-2-phenylethanone
CID 97449072
1-[4-[(4-methylphenyl)methylsulfonyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]prop-2-en-1-one
CID 172887780
1-[(6R)-8-(furan-3-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]ethanone
CID 95043139
1-[4-[(3-methoxyphenyl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone
CID 131649622
1-[(6R)-4-(thiophen-3-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone
CID 97372386
2-(4-acetylpiperazin-1-yl)-1-(4-benzylsulfonylpiperazin-1-yl)ethanone
CID 26552718
1-[(6R)-4-[(5-methylthiophen-2-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone
CID 97372389
(5S,6S)-8-benzylsulfonyl-1-oxa-8-azaspiro[4.5]decan-6-ol
CID 110159731
(6R)-8-benzyl-4-methyl-1-oxa-4,8-diazaspiro[5.5]undecane
CID 95043156
2-[(3R)-1-benzylsulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 125016615

Frequently Asked Questions

What is the IUPAC name of 1-[(6S)-4-benzylsulfonyl-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone?
The IUPAC name of 1-[(6S)-4-benzylsulfonyl-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone (CID 95043176) is 1-[(6S)-4-benzylsulfonyl-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone.
What is the SMILES notation for 1-[(6S)-4-benzylsulfonyl-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone?
The canonical SMILES for 1-[(6S)-4-benzylsulfonyl-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone is CC(=O)N1CCC[C@]2(C1)CN(S(=O)(=O)Cc1ccccc1)CCO2.
What is the InChIKey of 1-[(6S)-4-benzylsulfonyl-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone?
The InChIKey is XTOYZVGASVZHGJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H24N2O4S/c1-15(20)18-9-5-8-17(13-18)14-19(10-11-23-17)24(21,22)12-16-6-3-2-4-7-16/h2-4,6-7H,5,8-14H2,1H3/t17-/m0/s1.
What are the key properties of 1-[(6S)-4-benzylsulfonyl-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone?
1-[(6S)-4-benzylsulfonyl-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone has a molecular weight of 352.46 g/mol, XLogP of 1.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6S)-4-benzylsulfonyl-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone is sourced from PubChem (CID 95043176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).