2-[(3,4-difluorophenyl)methyl]-7-methylsulfonyl-2,7-diazaspiro[3.4]octane

C14H18F2N2O2S — CID 155872362

IUPAC2-[(3,4-difluorophenyl)methyl]-7-methylsulfonyl-2,7-diazaspiro[3.4]octane
SMILESCS(=O)(=O)N1CCC2(CN(Cc3ccc(F)c(F)c3)C2)C1
InChIInChI=1S/C14H18F2N2O2S/c1-21(19,20)18-5-4-14(10-18)8-17(9-14)7-11-2-3-12(15)13(16)6-11/h2-3,6H,4-5,7-10H2,1H3
InChIKeyQAKWGKHMOILNPD-UHFFFAOYSA-N
MW316.37 g/mol
LogP1.43
Rot. Bonds3

About 2-[(3,4-difluorophenyl)methyl]-7-methylsulfonyl-2,7-diazaspiro[3.4]octane

2-[(3,4-difluorophenyl)methyl]-7-methylsulfonyl-2,7-diazaspiro[3.4]octane (PubChem CID 155872362) has the molecular formula C14H18F2N2O2S and a molecular weight of 316.37 g/mol. Its IUPAC name is 2-[(3,4-difluorophenyl)methyl]-7-methylsulfonyl-2,7-diazaspiro[3.4]octane.

Molecular Properties

Compound Name2-[(3,4-difluorophenyl)methyl]-7-methylsulfonyl-2,7-diazaspiro[3.4]octane
PubChem CID155872362
Molecular FormulaC14H18F2N2O2S
Molecular Weight316.37 g/mol
Exact Mass316.11
IUPAC Name2-[(3,4-difluorophenyl)methyl]-7-methylsulfonyl-2,7-diazaspiro[3.4]octane
SMILESCS(=O)(=O)N1CCC2(CN(Cc3ccc(F)c(F)c3)C2)C1
InChIInChI=1S/C14H18F2N2O2S/c1-21(19,20)18-5-4-14(10-18)8-17(9-14)7-11-2-3-12(15)13(16)6-11/h2-3,6H,4-5,7-10H2,1H3
InChIKeyQAKWGKHMOILNPD-UHFFFAOYSA-N
XLogP1.43
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.37
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

7-ethylsulfonyl-2-[[4-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.4]octane
CID 97392727
7-(benzenesulfonyl)-2-[(3-fluorophenyl)methyl]-2,7-diazaspiro[3.4]octane
CID 97472443
(5S)-2-benzyl-7-methylsulfonyl-2,7-diazaspiro[4.5]decane
CID 3233118
2-[(3,4-difluorophenyl)methyl]-8-ethyl-2,8-diazaspiro[4.5]decan-3-one
CID 70728701
1-[(3,4-difluorophenyl)methyl]-3-methylpiperidin-3-ol
CID 115873594
(5R)-7-[(3,4-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decane
CID 95724567
2-(4-chlorophenyl)-1-[6-[(3,4-difluorophenyl)methyl]-2,6-diazaspiro[3.3]heptan-2-yl]ethanone
CID 170787318
7-[(3,4-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decane
CID 56909663
(5R)-9-[(4-fluorophenyl)methyl]-2-pyrrolidin-1-ylsulfonyl-2,9-diazaspiro[4.5]decane
CID 95717588
8-[(3,4-difluorophenyl)methyl]-1,4-dioxa-8-azaspiro[4.5]decane
CID 59805850
2-[(4-fluoro-3-methylphenyl)methyl]-2,8-diazaspiro[4.5]decane
CID 120907093
1-[(5S)-9-[(3,4-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-4,4,4-trifluorobutan-1-one
CID 42403983

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-difluorophenyl)methyl]-7-methylsulfonyl-2,7-diazaspiro[3.4]octane?
The IUPAC name of 2-[(3,4-difluorophenyl)methyl]-7-methylsulfonyl-2,7-diazaspiro[3.4]octane (CID 155872362) is 2-[(3,4-difluorophenyl)methyl]-7-methylsulfonyl-2,7-diazaspiro[3.4]octane.
What is the SMILES notation for 2-[(3,4-difluorophenyl)methyl]-7-methylsulfonyl-2,7-diazaspiro[3.4]octane?
The canonical SMILES for 2-[(3,4-difluorophenyl)methyl]-7-methylsulfonyl-2,7-diazaspiro[3.4]octane is CS(=O)(=O)N1CCC2(CN(Cc3ccc(F)c(F)c3)C2)C1.
What is the InChIKey of 2-[(3,4-difluorophenyl)methyl]-7-methylsulfonyl-2,7-diazaspiro[3.4]octane?
The InChIKey is QAKWGKHMOILNPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N2O2S/c1-21(19,20)18-5-4-14(10-18)8-17(9-14)7-11-2-3-12(15)13(16)6-11/h2-3,6H,4-5,7-10H2,1H3.
What are the key properties of 2-[(3,4-difluorophenyl)methyl]-7-methylsulfonyl-2,7-diazaspiro[3.4]octane?
2-[(3,4-difluorophenyl)methyl]-7-methylsulfonyl-2,7-diazaspiro[3.4]octane has a molecular weight of 316.37 g/mol, XLogP of 1.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-difluorophenyl)methyl]-7-methylsulfonyl-2,7-diazaspiro[3.4]octane is sourced from PubChem (CID 155872362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).