2-(4-methylsulfonylphenyl)-1-[(5S)-2-oxa-9-azaspiro[4.5]decan-9-yl]ethanone

C17H23NO4S — CID 97125075

IUPAC2-(4-methylsulfonylphenyl)-1-[(5S)-2-oxa-9-azaspiro[4.5]decan-9-yl]ethanone
SMILESCS(=O)(=O)c1ccc(CC(=O)N2CCC[C@]3(CCOC3)C2)cc1
InChIInChI=1S/C17H23NO4S/c1-23(20,21)15-5-3-14(4-6-15)11-16(19)18-9-2-7-17(12-18)8-10-22-13-17/h3-6H,2,7-13H2,1H3/t17-/m0/s1
InChIKeyIAPFPLMMGNXMMW-KRWDZBQOSA-N
MW337.44 g/mol
LogP1.66
Rot. Bonds3

About 2-(4-methylsulfonylphenyl)-1-[(5S)-2-oxa-9-azaspiro[4.5]decan-9-yl]ethanone

2-(4-methylsulfonylphenyl)-1-[(5S)-2-oxa-9-azaspiro[4.5]decan-9-yl]ethanone (PubChem CID 97125075) has the molecular formula C17H23NO4S and a molecular weight of 337.44 g/mol. Its IUPAC name is 2-(4-methylsulfonylphenyl)-1-[(5S)-2-oxa-9-azaspiro[4.5]decan-9-yl]ethanone.

Molecular Properties

Compound Name2-(4-methylsulfonylphenyl)-1-[(5S)-2-oxa-9-azaspiro[4.5]decan-9-yl]ethanone
PubChem CID97125075
Molecular FormulaC17H23NO4S
Molecular Weight337.44 g/mol
Exact Mass337.13
IUPAC Name2-(4-methylsulfonylphenyl)-1-[(5S)-2-oxa-9-azaspiro[4.5]decan-9-yl]ethanone
SMILESCS(=O)(=O)c1ccc(CC(=O)N2CCC[C@]3(CCOC3)C2)cc1
InChIInChI=1S/C17H23NO4S/c1-23(20,21)15-5-3-14(4-6-15)11-16(19)18-9-2-7-17(12-18)8-10-22-13-17/h3-6H,2,7-13H2,1H3/t17-/m0/s1
InChIKeyIAPFPLMMGNXMMW-KRWDZBQOSA-N
XLogP1.66
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-1-[2-(4-methylsulfonylphenyl)acetyl]piperidine-3-carbonitrile
CID 131916094
1-(9-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-2-(4-methylsulfonylphenyl)ethanone
CID 138380259
1-(11-methyl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)-2-pyridin-4-ylethanone
CID 118745338
1-[(5R)-2-oxa-9-azaspiro[4.5]decan-9-yl]-2-[2-(trifluoromethyl)phenyl]ethanone
CID 97145730
2-(1,2-benzoxazol-3-yl)-1-[(5S)-2-oxa-9-azaspiro[4.5]decan-9-yl]ethanone
CID 97280143
(E)-1-[(5R)-2-oxa-9-azaspiro[4.5]decan-9-yl]-3-phenylprop-2-en-1-one
CID 97128224
(E)-1-(2-oxa-9-azaspiro[4.5]decan-9-yl)-3-phenylprop-2-en-1-one
CID 72880194
1-[(5R)-2-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-2-(4-methylphenyl)ethanone
CID 97471970
2-(4-methylsulfonylphenyl)-1-spiro[4,5-dihydro-1H-cyclopenta[d]pyrazole-6,3'-piperidine]-1'-ylethanone
CID 138810637
1-(4-fluorophenyl)-4-[(5R)-2-oxa-9-azaspiro[4.5]decan-9-yl]butane-1,4-dione
CID 97151104
3-(1H-indol-3-yl)-1-[(5R)-2-oxa-9-azaspiro[4.5]decan-9-yl]propan-1-one
CID 97122997
2-(1-benzylpiperidin-4-yl)-1-[(5S)-2-oxa-9-azaspiro[4.5]decan-9-yl]ethanone
CID 125170778

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfonylphenyl)-1-[(5S)-2-oxa-9-azaspiro[4.5]decan-9-yl]ethanone?
The IUPAC name of 2-(4-methylsulfonylphenyl)-1-[(5S)-2-oxa-9-azaspiro[4.5]decan-9-yl]ethanone (CID 97125075) is 2-(4-methylsulfonylphenyl)-1-[(5S)-2-oxa-9-azaspiro[4.5]decan-9-yl]ethanone.
What is the SMILES notation for 2-(4-methylsulfonylphenyl)-1-[(5S)-2-oxa-9-azaspiro[4.5]decan-9-yl]ethanone?
The canonical SMILES for 2-(4-methylsulfonylphenyl)-1-[(5S)-2-oxa-9-azaspiro[4.5]decan-9-yl]ethanone is CS(=O)(=O)c1ccc(CC(=O)N2CCC[C@]3(CCOC3)C2)cc1.
What is the InChIKey of 2-(4-methylsulfonylphenyl)-1-[(5S)-2-oxa-9-azaspiro[4.5]decan-9-yl]ethanone?
The InChIKey is IAPFPLMMGNXMMW-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H23NO4S/c1-23(20,21)15-5-3-14(4-6-15)11-16(19)18-9-2-7-17(12-18)8-10-22-13-17/h3-6H,2,7-13H2,1H3/t17-/m0/s1.
What are the key properties of 2-(4-methylsulfonylphenyl)-1-[(5S)-2-oxa-9-azaspiro[4.5]decan-9-yl]ethanone?
2-(4-methylsulfonylphenyl)-1-[(5S)-2-oxa-9-azaspiro[4.5]decan-9-yl]ethanone has a molecular weight of 337.44 g/mol, XLogP of 1.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfonylphenyl)-1-[(5S)-2-oxa-9-azaspiro[4.5]decan-9-yl]ethanone is sourced from PubChem (CID 97125075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).