8-[(4-fluorophenyl)methyl]-1-methylsulfonyl-1,8-diazaspiro[5.5]undecane

C17H25FN2O2S — CID 131660791

IUPAC8-[(4-fluorophenyl)methyl]-1-methylsulfonyl-1,8-diazaspiro[5.5]undecane
SMILESCS(=O)(=O)N1CCCCC12CCCN(Cc1ccc(F)cc1)C2
InChIInChI=1S/C17H25FN2O2S/c1-23(21,22)20-12-3-2-9-17(20)10-4-11-19(14-17)13-15-5-7-16(18)8-6-15/h5-8H,2-4,9-14H2,1H3
InChIKeyPMQWFVXLGHYRPF-UHFFFAOYSA-N
MW340.46 g/mol
LogP2.61
Rot. Bonds3

About 8-[(4-fluorophenyl)methyl]-1-methylsulfonyl-1,8-diazaspiro[5.5]undecane

8-[(4-fluorophenyl)methyl]-1-methylsulfonyl-1,8-diazaspiro[5.5]undecane (PubChem CID 131660791) has the molecular formula C17H25FN2O2S and a molecular weight of 340.46 g/mol. Its IUPAC name is 8-[(4-fluorophenyl)methyl]-1-methylsulfonyl-1,8-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name8-[(4-fluorophenyl)methyl]-1-methylsulfonyl-1,8-diazaspiro[5.5]undecane
PubChem CID131660791
Molecular FormulaC17H25FN2O2S
Molecular Weight340.46 g/mol
Exact Mass340.16
IUPAC Name8-[(4-fluorophenyl)methyl]-1-methylsulfonyl-1,8-diazaspiro[5.5]undecane
SMILESCS(=O)(=O)N1CCCCC12CCCN(Cc1ccc(F)cc1)C2
InChIInChI=1S/C17H25FN2O2S/c1-23(21,22)20-12-3-2-9-17(20)10-4-11-19(14-17)13-15-5-7-16(18)8-6-15/h5-8H,2-4,9-14H2,1H3
InChIKeyPMQWFVXLGHYRPF-UHFFFAOYSA-N
XLogP2.61
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.46
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(6R)-8-[(1-methylpyrazol-4-yl)methyl]-1-methylsulfonyl-1,8-diazaspiro[5.5]undecane
CID 97370808
(5S)-9-[(1-methylpyrazol-4-yl)methyl]-1-methylsulfonyl-1,9-diazaspiro[4.5]decane
CID 97482164
9-(furan-2-ylmethyl)-1-methylsulfonyl-1,9-diazaspiro[4.5]decane
CID 131639239
2-[(4-fluorophenyl)methyl]-2-azaspiro[5.5]undecane
CID 91111605
1-[(4-fluorophenyl)methyl]pyrrolidine
CID 10631195
(5R)-9-[(4-fluorophenyl)methyl]-2-pyrrolidin-1-ylsulfonyl-2,9-diazaspiro[4.5]decane
CID 95717588
7-[(6-methyl-2-pyridinyl)methyl]-1-methylsulfonyl-1,7-diazaspiro[4.4]nonane
CID 131641729
(3R)-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidine-3-carboxamide
CID 129483740
1-[(4-fluorophenyl)methyl]-8-(2-pyrrolidin-1-ylethyl)-1,8-diazaspiro[4.5]decane
CID 97409300
(5R)-1-ethyl-9-[(4-fluorophenyl)methyl]-1,9-diazaspiro[4.6]undecan-2-one
CID 97370894
1-[(4-fluorophenyl)methyl]-3-propylpiperidine-3-carboxylic acid
CID 63141029
1-[[4-[[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]-3,3-dimethylpiperidine
CID 70007210

Frequently Asked Questions

What is the IUPAC name of 8-[(4-fluorophenyl)methyl]-1-methylsulfonyl-1,8-diazaspiro[5.5]undecane?
The IUPAC name of 8-[(4-fluorophenyl)methyl]-1-methylsulfonyl-1,8-diazaspiro[5.5]undecane (CID 131660791) is 8-[(4-fluorophenyl)methyl]-1-methylsulfonyl-1,8-diazaspiro[5.5]undecane.
What is the SMILES notation for 8-[(4-fluorophenyl)methyl]-1-methylsulfonyl-1,8-diazaspiro[5.5]undecane?
The canonical SMILES for 8-[(4-fluorophenyl)methyl]-1-methylsulfonyl-1,8-diazaspiro[5.5]undecane is CS(=O)(=O)N1CCCCC12CCCN(Cc1ccc(F)cc1)C2.
What is the InChIKey of 8-[(4-fluorophenyl)methyl]-1-methylsulfonyl-1,8-diazaspiro[5.5]undecane?
The InChIKey is PMQWFVXLGHYRPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FN2O2S/c1-23(21,22)20-12-3-2-9-17(20)10-4-11-19(14-17)13-15-5-7-16(18)8-6-15/h5-8H,2-4,9-14H2,1H3.
What are the key properties of 8-[(4-fluorophenyl)methyl]-1-methylsulfonyl-1,8-diazaspiro[5.5]undecane?
8-[(4-fluorophenyl)methyl]-1-methylsulfonyl-1,8-diazaspiro[5.5]undecane has a molecular weight of 340.46 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-fluorophenyl)methyl]-1-methylsulfonyl-1,8-diazaspiro[5.5]undecane is sourced from PubChem (CID 131660791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).