1-[4-[(2-fluorophenyl)methylsulfonyl]-1,4-diazaspiro[5.5]undecan-1-yl]ethanone

C18H25FN2O3S — CID 127699597

IUPAC1-[4-[(2-fluorophenyl)methylsulfonyl]-1,4-diazaspiro[5.5]undecan-1-yl]ethanone
SMILESCC(=O)N1CCN(S(=O)(=O)Cc2ccccc2F)CC12CCCCC2
InChIInChI=1S/C18H25FN2O3S/c1-15(22)21-12-11-20(14-18(21)9-5-2-6-10-18)25(23,24)13-16-7-3-4-8-17(16)19/h3-4,7-8H,2,5-6,9-14H2,1H3
InChIKeyXBSDAWDFCZWIBX-UHFFFAOYSA-N
MW368.47 g/mol
LogP2.52
Rot. Bonds3

About 1-[4-[(2-fluorophenyl)methylsulfonyl]-1,4-diazaspiro[5.5]undecan-1-yl]ethanone

1-[4-[(2-fluorophenyl)methylsulfonyl]-1,4-diazaspiro[5.5]undecan-1-yl]ethanone (PubChem CID 127699597) has the molecular formula C18H25FN2O3S and a molecular weight of 368.47 g/mol. Its IUPAC name is 1-[4-[(2-fluorophenyl)methylsulfonyl]-1,4-diazaspiro[5.5]undecan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(2-fluorophenyl)methylsulfonyl]-1,4-diazaspiro[5.5]undecan-1-yl]ethanone
PubChem CID127699597
Molecular FormulaC18H25FN2O3S
Molecular Weight368.47 g/mol
Exact Mass368.16
IUPAC Name1-[4-[(2-fluorophenyl)methylsulfonyl]-1,4-diazaspiro[5.5]undecan-1-yl]ethanone
SMILESCC(=O)N1CCN(S(=O)(=O)Cc2ccccc2F)CC12CCCCC2
InChIInChI=1S/C18H25FN2O3S/c1-15(22)21-12-11-20(14-18(21)9-5-2-6-10-18)25(23,24)13-16-7-3-4-8-17(16)19/h3-4,7-8H,2,5-6,9-14H2,1H3
InChIKeyXBSDAWDFCZWIBX-UHFFFAOYSA-N
XLogP2.52
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.47
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-fluorophenyl)methyl]-N-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]methanesulfonamide
CID 6463729
(E)-1-(4-benzylsulfonylpiperazin-1-yl)-3-(4-fluorophenyl)prop-2-en-1-one
CID 9299233
(E)-3-(4-fluorophenyl)-1-[4-(2-phenylethylsulfonyl)piperazin-1-yl]prop-2-en-1-one
CID 71295884
N-benzyl-N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]methanesulfonamide
CID 982232
N-[2-(4-Ethyl-piperazin-1-yl)-2-oxo-ethyl]-N-phenethyl-methanesulfonamide
CID 1093324
1-(4-Methyl-cyclohexyl)-4-phenylmethanesulfonyl-piperazine
CID 1151775
(E)-3-(4-fluorophenyl)-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 2674674
N-(cyclohexylmethyl)-2-[4-(2-phenylethenesulfonyl)piperazin-1-yl]propanamide
CID 6223916
2-Benzylsulfanyl-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 16610169
2-[Bis(4-fluorophenyl)methylsulfinyl]-1-(4-propylpiperazin-1-yl)ethanone
CID 134133535
3-(Benzylsulfonyl)-1-(2-methylpiperidin-1-yl)propan-1-one
CID 6488979
3-(4-fluorophenyl)-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]propan-1-one
CID 8381950

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-fluorophenyl)methylsulfonyl]-1,4-diazaspiro[5.5]undecan-1-yl]ethanone?
The IUPAC name of 1-[4-[(2-fluorophenyl)methylsulfonyl]-1,4-diazaspiro[5.5]undecan-1-yl]ethanone (CID 127699597) is 1-[4-[(2-fluorophenyl)methylsulfonyl]-1,4-diazaspiro[5.5]undecan-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(2-fluorophenyl)methylsulfonyl]-1,4-diazaspiro[5.5]undecan-1-yl]ethanone?
The canonical SMILES for 1-[4-[(2-fluorophenyl)methylsulfonyl]-1,4-diazaspiro[5.5]undecan-1-yl]ethanone is CC(=O)N1CCN(S(=O)(=O)Cc2ccccc2F)CC12CCCCC2.
What is the InChIKey of 1-[4-[(2-fluorophenyl)methylsulfonyl]-1,4-diazaspiro[5.5]undecan-1-yl]ethanone?
The InChIKey is XBSDAWDFCZWIBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN2O3S/c1-15(22)21-12-11-20(14-18(21)9-5-2-6-10-18)25(23,24)13-16-7-3-4-8-17(16)19/h3-4,7-8H,2,5-6,9-14H2,1H3.
What are the key properties of 1-[4-[(2-fluorophenyl)methylsulfonyl]-1,4-diazaspiro[5.5]undecan-1-yl]ethanone?
1-[4-[(2-fluorophenyl)methylsulfonyl]-1,4-diazaspiro[5.5]undecan-1-yl]ethanone has a molecular weight of 368.47 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-fluorophenyl)methylsulfonyl]-1,4-diazaspiro[5.5]undecan-1-yl]ethanone is sourced from PubChem (CID 127699597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).