2-benzylsulfonyl-7-[(3-fluorophenyl)methyl]-2,7-diazaspiro[4.4]nonane

C21H25FN2O2S — CID 155902728

IUPAC2-benzylsulfonyl-7-[(3-fluorophenyl)methyl]-2,7-diazaspiro[4.4]nonane
SMILESO=S(=O)(Cc1ccccc1)N1CCC2(CCN(Cc3cccc(F)c3)C2)C1
InChIInChI=1S/C21H25FN2O2S/c22-20-8-4-7-19(13-20)14-23-11-9-21(16-23)10-12-24(17-21)27(25,26)15-18-5-2-1-3-6-18/h1-8,13H,9-12,14-17H2
InChIKeyRJAQPZJRHCVQRX-UHFFFAOYSA-N
MW388.51 g/mol
LogP3.25
Rot. Bonds5

About 2-benzylsulfonyl-7-[(3-fluorophenyl)methyl]-2,7-diazaspiro[4.4]nonane

2-benzylsulfonyl-7-[(3-fluorophenyl)methyl]-2,7-diazaspiro[4.4]nonane (PubChem CID 155902728) has the molecular formula C21H25FN2O2S and a molecular weight of 388.51 g/mol. Its IUPAC name is 2-benzylsulfonyl-7-[(3-fluorophenyl)methyl]-2,7-diazaspiro[4.4]nonane.

Molecular Properties

Compound Name2-benzylsulfonyl-7-[(3-fluorophenyl)methyl]-2,7-diazaspiro[4.4]nonane
PubChem CID155902728
Molecular FormulaC21H25FN2O2S
Molecular Weight388.51 g/mol
Exact Mass388.16
IUPAC Name2-benzylsulfonyl-7-[(3-fluorophenyl)methyl]-2,7-diazaspiro[4.4]nonane
SMILESO=S(=O)(Cc1ccccc1)N1CCC2(CCN(Cc3cccc(F)c3)C2)C1
InChIInChI=1S/C21H25FN2O2S/c22-20-8-4-7-19(13-20)14-23-11-9-21(16-23)10-12-24(17-21)27(25,26)15-18-5-2-1-3-6-18/h1-8,13H,9-12,14-17H2
InChIKeyRJAQPZJRHCVQRX-UHFFFAOYSA-N
XLogP3.25
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(5S)-2-benzyl-7-methylsulfonyl-2,7-diazaspiro[4.5]decane
CID 3233118
(5S)-7-(benzenesulfonyl)-2-benzyl-2,7-diazaspiro[4.5]decane
CID 3235210
1-Benzylsulfonyl-4-[(3-fluorophenyl)methyl]piperazine
CID 9443040
N'-[2-[(4-fluorophenyl)methyl]-1,1-dioxo-1,2-thiazolidin-4-yl]-N,N,N'-trimethylethane-1,2-diamine
CID 51360648
2-[(4-Fluorophenyl)methyl]-4-(4-hexylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide
CID 51360640
4-(4-Benzylpiperidin-1-yl)-2-[(4-fluorophenyl)methyl]-1,2-thiazolidine 1,1-dioxide
CID 51360645
4-(2,5-Dihydropyrrol-1-yl)-2-[(4-fluorophenyl)methyl]-1,2-thiazolidine 1,1-dioxide
CID 51360650
N-[(4-fluorophenyl)methyl]-2-pyrrolidin-1-ylethanesulfonamide
CID 76321247
1-Benzylpyrrolidine-3-sulfonamide
CID 45791839
2-[(3-Fluorophenyl)methyl]-1lambda6,2-thiazolidine-1,1-dione
CID 60523291
2-benzyl-5-methyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,2]thiazole 1,1-dioxide
CID 51360547
2-[(4-Fluorophenyl)methyl]-4-(4-methylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide
CID 51360634

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfonyl-7-[(3-fluorophenyl)methyl]-2,7-diazaspiro[4.4]nonane?
The IUPAC name of 2-benzylsulfonyl-7-[(3-fluorophenyl)methyl]-2,7-diazaspiro[4.4]nonane (CID 155902728) is 2-benzylsulfonyl-7-[(3-fluorophenyl)methyl]-2,7-diazaspiro[4.4]nonane.
What is the SMILES notation for 2-benzylsulfonyl-7-[(3-fluorophenyl)methyl]-2,7-diazaspiro[4.4]nonane?
The canonical SMILES for 2-benzylsulfonyl-7-[(3-fluorophenyl)methyl]-2,7-diazaspiro[4.4]nonane is O=S(=O)(Cc1ccccc1)N1CCC2(CCN(Cc3cccc(F)c3)C2)C1.
What is the InChIKey of 2-benzylsulfonyl-7-[(3-fluorophenyl)methyl]-2,7-diazaspiro[4.4]nonane?
The InChIKey is RJAQPZJRHCVQRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O2S/c22-20-8-4-7-19(13-20)14-23-11-9-21(16-23)10-12-24(17-21)27(25,26)15-18-5-2-1-3-6-18/h1-8,13H,9-12,14-17H2.
What are the key properties of 2-benzylsulfonyl-7-[(3-fluorophenyl)methyl]-2,7-diazaspiro[4.4]nonane?
2-benzylsulfonyl-7-[(3-fluorophenyl)methyl]-2,7-diazaspiro[4.4]nonane has a molecular weight of 388.51 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfonyl-7-[(3-fluorophenyl)methyl]-2,7-diazaspiro[4.4]nonane is sourced from PubChem (CID 155902728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).