(7S)-N-benzyl-2-ethylsulfonyl-N-methyl-5-oxa-2-azaspiro[3.4]octan-7-amine

C16H24N2O3S — CID 164635575

IUPAC(7S)-N-benzyl-2-ethylsulfonyl-N-methyl-5-oxa-2-azaspiro[3.4]octan-7-amine
SMILESCCS(=O)(=O)N1CC2(C[C@H](N(C)Cc3ccccc3)CO2)C1
InChIInChI=1S/C16H24N2O3S/c1-3-22(19,20)18-12-16(13-18)9-15(11-21-16)17(2)10-14-7-5-4-6-8-14/h4-8,15H,3,9-13H2,1-2H3/t15-/m0/s1
InChIKeyFZWGPHRFDSQWDV-HNNXBMFYSA-N
MW324.45 g/mol
LogP1.31
Rot. Bonds5

About (7S)-N-benzyl-2-ethylsulfonyl-N-methyl-5-oxa-2-azaspiro[3.4]octan-7-amine

(7S)-N-benzyl-2-ethylsulfonyl-N-methyl-5-oxa-2-azaspiro[3.4]octan-7-amine (PubChem CID 164635575) has the molecular formula C16H24N2O3S and a molecular weight of 324.45 g/mol. Its IUPAC name is (7S)-N-benzyl-2-ethylsulfonyl-N-methyl-5-oxa-2-azaspiro[3.4]octan-7-amine.

Molecular Properties

Compound Name(7S)-N-benzyl-2-ethylsulfonyl-N-methyl-5-oxa-2-azaspiro[3.4]octan-7-amine
PubChem CID164635575
Molecular FormulaC16H24N2O3S
Molecular Weight324.45 g/mol
Exact Mass324.15
IUPAC Name(7S)-N-benzyl-2-ethylsulfonyl-N-methyl-5-oxa-2-azaspiro[3.4]octan-7-amine
SMILESCCS(=O)(=O)N1CC2(C[C@H](N(C)Cc3ccccc3)CO2)C1
InChIInChI=1S/C16H24N2O3S/c1-3-22(19,20)18-12-16(13-18)9-15(11-21-16)17(2)10-14-7-5-4-6-8-14/h4-8,15H,3,9-13H2,1-2H3/t15-/m0/s1
InChIKeyFZWGPHRFDSQWDV-HNNXBMFYSA-N
XLogP1.31
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 24816457
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CID 124073727
N-Benzyl-2-(3-fluorobenzenesulfonyl)-N-methyl-5-oxa-2-azaspiro[3.4]octan-7-amine
CID 132445859
2-[(4-Fluorophenyl)methylsulfonyl]-7-piperidin-1-yl-5-oxa-2-azaspiro[3.4]octane
CID 132445992
(7S)-2-[(4-methylphenyl)methylsulfonyl]-7-piperidin-1-yl-5-oxa-2-azaspiro[3.4]octane
CID 164631874
N-[(3-fluorophenyl)methyl]-3-methylsulfonyl-N-(oxolan-2-ylmethyl)propan-1-amine
CID 60246164
N-[(3-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)ethanesulfonamide
CID 71997684
N-[(3-fluorophenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]ethanesulfonamide
CID 97574776
N-[(3-fluorophenyl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]ethanesulfonamide
CID 97574777
N-[2-[(8S)-2-[(2-fluorophenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]cyclopropanesulfonamide
CID 129548299
N-[2-[(8R)-2-[(2-fluorophenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]cyclopropanesulfonamide
CID 129548301
N-[2-[(8S)-2-[(4-fluorophenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]cyclopropanesulfonamide
CID 129548942

Frequently Asked Questions

What is the IUPAC name of (7S)-N-benzyl-2-ethylsulfonyl-N-methyl-5-oxa-2-azaspiro[3.4]octan-7-amine?
The IUPAC name of (7S)-N-benzyl-2-ethylsulfonyl-N-methyl-5-oxa-2-azaspiro[3.4]octan-7-amine (CID 164635575) is (7S)-N-benzyl-2-ethylsulfonyl-N-methyl-5-oxa-2-azaspiro[3.4]octan-7-amine.
What is the SMILES notation for (7S)-N-benzyl-2-ethylsulfonyl-N-methyl-5-oxa-2-azaspiro[3.4]octan-7-amine?
The canonical SMILES for (7S)-N-benzyl-2-ethylsulfonyl-N-methyl-5-oxa-2-azaspiro[3.4]octan-7-amine is CCS(=O)(=O)N1CC2(C[C@H](N(C)Cc3ccccc3)CO2)C1.
What is the InChIKey of (7S)-N-benzyl-2-ethylsulfonyl-N-methyl-5-oxa-2-azaspiro[3.4]octan-7-amine?
The InChIKey is FZWGPHRFDSQWDV-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H24N2O3S/c1-3-22(19,20)18-12-16(13-18)9-15(11-21-16)17(2)10-14-7-5-4-6-8-14/h4-8,15H,3,9-13H2,1-2H3/t15-/m0/s1.
What are the key properties of (7S)-N-benzyl-2-ethylsulfonyl-N-methyl-5-oxa-2-azaspiro[3.4]octan-7-amine?
(7S)-N-benzyl-2-ethylsulfonyl-N-methyl-5-oxa-2-azaspiro[3.4]octan-7-amine has a molecular weight of 324.45 g/mol, XLogP of 1.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-N-benzyl-2-ethylsulfonyl-N-methyl-5-oxa-2-azaspiro[3.4]octan-7-amine is sourced from PubChem (CID 164635575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).