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

C16H22N2O4S — CID 97449128

IUPAC1-[(6R)-8-(benzenesulfonyl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]ethanone
SMILESCC(=O)N1CCO[C@]2(CCCN(S(=O)(=O)c3ccccc3)C2)C1
InChIInChI=1S/C16H22N2O4S/c1-14(19)17-10-11-22-16(12-17)8-5-9-18(13-16)23(20,21)15-6-3-2-4-7-15/h2-4,6-7H,5,8-13H2,1H3/t16-/m1/s1
InChIKeyDIUDDMZHTZMWKK-MRXNPFEDSA-N
MW338.43 g/mol
LogP1.09
Rot. Bonds2

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

1-[(6R)-8-(benzenesulfonyl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]ethanone (PubChem CID 97449128) has the molecular formula C16H22N2O4S and a molecular weight of 338.43 g/mol. Its IUPAC name is 1-[(6R)-8-(benzenesulfonyl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]ethanone.

Molecular Properties

Compound Name1-[(6R)-8-(benzenesulfonyl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]ethanone
PubChem CID97449128
Molecular FormulaC16H22N2O4S
Molecular Weight338.43 g/mol
Exact Mass338.13
IUPAC Name1-[(6R)-8-(benzenesulfonyl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]ethanone
SMILESCC(=O)N1CCO[C@]2(CCCN(S(=O)(=O)c3ccccc3)C2)C1
InChIInChI=1S/C16H22N2O4S/c1-14(19)17-10-11-22-16(12-17)8-5-9-18(13-16)23(20,21)15-6-3-2-4-7-15/h2-4,6-7H,5,8-13H2,1H3/t16-/m1/s1
InChIKeyDIUDDMZHTZMWKK-MRXNPFEDSA-N
XLogP1.09
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 ≤ 51.09
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-[(6S)-4-benzylsulfonyl-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone
CID 95043176
1-[8-(benzenesulfonyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone
CID 97385294
1-[1'-(4-chlorophenyl)sulfonylspiro[3,5-dihydro-1,4-benzoxazepine-2,3'-piperidine]-4-yl]ethanone
CID 110213539
1-[(6R)-4-methyl-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]-2-phenylethanone
CID 97449072
4-(6-oxa-9-azaspiro[4.5]decan-9-ylsulfonyl)aniline
CID 86790752
1-(benzenesulfonyl)-3,3-dimethylpyrrolidine
CID 13427462
1-[(6R)-8-(furan-3-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]ethanone
CID 95043139
1-(benzenesulfonyl)-4-methylazepan-4-ol
CID 107407045
1-[4-(4-nitrobenzoyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone
CID 134078669
5-(1,9-dioxa-4-azaspiro[5.5]undecan-4-ylsulfonyl)pyridine-2-carboxylic acid
CID 138001404
3-methyl-1-(3-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 63135546

Frequently Asked Questions

What is the IUPAC name of 1-[(6R)-8-(benzenesulfonyl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]ethanone?
The IUPAC name of 1-[(6R)-8-(benzenesulfonyl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]ethanone (CID 97449128) is 1-[(6R)-8-(benzenesulfonyl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]ethanone.
What is the SMILES notation for 1-[(6R)-8-(benzenesulfonyl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]ethanone?
The canonical SMILES for 1-[(6R)-8-(benzenesulfonyl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]ethanone is CC(=O)N1CCO[C@]2(CCCN(S(=O)(=O)c3ccccc3)C2)C1.
What is the InChIKey of 1-[(6R)-8-(benzenesulfonyl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]ethanone?
The InChIKey is DIUDDMZHTZMWKK-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H22N2O4S/c1-14(19)17-10-11-22-16(12-17)8-5-9-18(13-16)23(20,21)15-6-3-2-4-7-15/h2-4,6-7H,5,8-13H2,1H3/t16-/m1/s1.
What are the key properties of 1-[(6R)-8-(benzenesulfonyl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]ethanone?
1-[(6R)-8-(benzenesulfonyl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]ethanone has a molecular weight of 338.43 g/mol, XLogP of 1.09, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6R)-8-(benzenesulfonyl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]ethanone is sourced from PubChem (CID 97449128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).