7-(benzenesulfonyl)-1-[(3-fluoro-4-methoxyphenyl)methyl]-1,7-diazaspiro[4.4]nonane

C21H25FN2O3S — CID 134074739

IUPAC7-(benzenesulfonyl)-1-[(3-fluoro-4-methoxyphenyl)methyl]-1,7-diazaspiro[4.4]nonane
SMILESCOc1ccc(CN2CCCC23CCN(S(=O)(=O)c2ccccc2)C3)cc1F
InChIInChI=1S/C21H25FN2O3S/c1-27-20-9-8-17(14-19(20)22)15-23-12-5-10-21(23)11-13-24(16-21)28(25,26)18-6-3-2-4-7-18/h2-4,6-9,14H,5,10-13,15-16H2,1H3
InChIKeyHNCKBNUMFBAHBR-UHFFFAOYSA-N
MW404.51 g/mol
LogP3.26
Rot. Bonds5

About 7-(benzenesulfonyl)-1-[(3-fluoro-4-methoxyphenyl)methyl]-1,7-diazaspiro[4.4]nonane

7-(benzenesulfonyl)-1-[(3-fluoro-4-methoxyphenyl)methyl]-1,7-diazaspiro[4.4]nonane (PubChem CID 134074739) has the molecular formula C21H25FN2O3S and a molecular weight of 404.51 g/mol. Its IUPAC name is 7-(benzenesulfonyl)-1-[(3-fluoro-4-methoxyphenyl)methyl]-1,7-diazaspiro[4.4]nonane.

Molecular Properties

Compound Name7-(benzenesulfonyl)-1-[(3-fluoro-4-methoxyphenyl)methyl]-1,7-diazaspiro[4.4]nonane
PubChem CID134074739
Molecular FormulaC21H25FN2O3S
Molecular Weight404.51 g/mol
Exact Mass404.16
IUPAC Name7-(benzenesulfonyl)-1-[(3-fluoro-4-methoxyphenyl)methyl]-1,7-diazaspiro[4.4]nonane
SMILESCOc1ccc(CN2CCCC23CCN(S(=O)(=O)c2ccccc2)C3)cc1F
InChIInChI=1S/C21H25FN2O3S/c1-27-20-9-8-17(14-19(20)22)15-23-12-5-10-21(23)11-13-24(16-21)28(25,26)18-6-3-2-4-7-18/h2-4,6-9,14H,5,10-13,15-16H2,1H3
InChIKeyHNCKBNUMFBAHBR-UHFFFAOYSA-N
XLogP3.26
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5R)-9-benzylsulfonyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-1,9-diazaspiro[4.5]decane
CID 97408742
7-(benzenesulfonyl)-1-[(3-chlorophenyl)methyl]-1,7-diazaspiro[4.4]nonane
CID 118742677
7-(benzenesulfonyl)-1-[(3-chlorophenyl)methyl]-1,7-diazaspiro[4.4]nonane;2,2,2-trifluoroacetic acid
CID 118742676
(5R)-7-(benzenesulfonyl)-1-[(5-methylfuran-2-yl)methyl]-1,7-diazaspiro[4.4]nonane
CID 97473106
7-(benzenesulfonyl)-1-[(5-methylfuran-2-yl)methyl]-1,7-diazaspiro[4.4]nonane
CID 118741147
6-[(3-fluoro-4-methoxyphenyl)methyl]-6,9-diazaspiro[4.5]decane
CID 64844626
1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3-fluoro-4-methoxyphenyl)propan-1-one
CID 55454407
1-[(3-fluoro-4-methoxyphenyl)methyl]-1,4-diazaspiro[5.5]undecane;hydrochloride
CID 119933207
1-[2-(benzenesulfonyl)ethyl]-4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine
CID 33071081
1-[(3-fluoro-4-methoxyphenyl)methyl]-4-(4-methoxy-3,5-dimethylphenyl)sulfonylpiperazine
CID 112823037
(4R,5R)-7-(3-fluoro-4-methoxyphenyl)sulfonyl-4-methoxy-7-azaspiro[4.5]decane
CID 135104842
1-[(3-fluoro-4-methoxyphenyl)methyl]-4-(2-fluorophenyl)sulfonylpiperazine
CID 18082801

Frequently Asked Questions

What is the IUPAC name of 7-(benzenesulfonyl)-1-[(3-fluoro-4-methoxyphenyl)methyl]-1,7-diazaspiro[4.4]nonane?
The IUPAC name of 7-(benzenesulfonyl)-1-[(3-fluoro-4-methoxyphenyl)methyl]-1,7-diazaspiro[4.4]nonane (CID 134074739) is 7-(benzenesulfonyl)-1-[(3-fluoro-4-methoxyphenyl)methyl]-1,7-diazaspiro[4.4]nonane.
What is the SMILES notation for 7-(benzenesulfonyl)-1-[(3-fluoro-4-methoxyphenyl)methyl]-1,7-diazaspiro[4.4]nonane?
The canonical SMILES for 7-(benzenesulfonyl)-1-[(3-fluoro-4-methoxyphenyl)methyl]-1,7-diazaspiro[4.4]nonane is COc1ccc(CN2CCCC23CCN(S(=O)(=O)c2ccccc2)C3)cc1F.
What is the InChIKey of 7-(benzenesulfonyl)-1-[(3-fluoro-4-methoxyphenyl)methyl]-1,7-diazaspiro[4.4]nonane?
The InChIKey is HNCKBNUMFBAHBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O3S/c1-27-20-9-8-17(14-19(20)22)15-23-12-5-10-21(23)11-13-24(16-21)28(25,26)18-6-3-2-4-7-18/h2-4,6-9,14H,5,10-13,15-16H2,1H3.
What are the key properties of 7-(benzenesulfonyl)-1-[(3-fluoro-4-methoxyphenyl)methyl]-1,7-diazaspiro[4.4]nonane?
7-(benzenesulfonyl)-1-[(3-fluoro-4-methoxyphenyl)methyl]-1,7-diazaspiro[4.4]nonane has a molecular weight of 404.51 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(benzenesulfonyl)-1-[(3-fluoro-4-methoxyphenyl)methyl]-1,7-diazaspiro[4.4]nonane is sourced from PubChem (CID 134074739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).