octyl 2-[3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-1-yl]acetate

C22H33NO4S — CID 101395823

IUPACoctyl 2-[3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-1-yl]acetate
SMILESCCCCCCCCOC(=O)CC12CC1CN(S(=O)(=O)c1ccc(C)cc1)C2
InChIInChI=1S/C22H33NO4S/c1-3-4-5-6-7-8-13-27-21(24)15-22-14-19(22)16-23(17-22)28(25,26)20-11-9-18(2)10-12-20/h9-12,19H,3-8,13-17H2,1-2H3
InChIKeyLELJRLDKPYVXJS-UHFFFAOYSA-N
MW407.58 g/mol
LogP4.30
Rot. Bonds11

About octyl 2-[3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-1-yl]acetate

octyl 2-[3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-1-yl]acetate (PubChem CID 101395823) has the molecular formula C22H33NO4S and a molecular weight of 407.58 g/mol. Its IUPAC name is octyl 2-[3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-1-yl]acetate.

Molecular Properties

Compound Nameoctyl 2-[3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-1-yl]acetate
PubChem CID101395823
Molecular FormulaC22H33NO4S
Molecular Weight407.58 g/mol
Exact Mass407.21
IUPAC Nameoctyl 2-[3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-1-yl]acetate
SMILESCCCCCCCCOC(=O)CC12CC1CN(S(=O)(=O)c1ccc(C)cc1)C2
InChIInChI=1S/C22H33NO4S/c1-3-4-5-6-7-8-13-27-21(24)15-22-14-19(22)16-23(17-22)28(25,26)20-11-9-18(2)10-12-20/h9-12,19H,3-8,13-17H2,1-2H3
InChIKeyLELJRLDKPYVXJS-UHFFFAOYSA-N
XLogP4.30
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.58
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Ethyl 1-tosylpiperidine-3-carboxylate
CID 2904514
Ethyl 1-[(4-ethylphenyl)sulfonyl]-4-piperidinecarboxylate
CID 593546
Ethyl 1-[[4-(1,1-dimethylethyl)phenyl]sulfonyl]-4-piperidinecarboxylate
CID 1254423
Ethyl 3-methyl-1-(4-methylphenylsulfonyl)-4-phenylhexahydro-4-pyridinecarboxylate
CID 10046625
4-Phenyl-1-(toluene-4-sulfonyl)-piperidine-4-carboxylic acid ethyl ester
CID 10452813
Ethyl 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylate
CID 3861154
methyl (1R,2R,5S,6R)-3-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 134949133
(6-Fluoro-6-methylheptyl) 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 176437260
3-Ethyl-3-fluoro-8-(4-methylphenyl)sulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one
CID 177851436
N-[(1R,3aS,7aR)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-1-yl]-N,4-dimethylbenzenesulfonamide
CID 11120863
Methyl 2-(1-oxo-2-tosyl-8-oxa-2-azaspiro[4.5]decan-3-yl)acetate
CID 177217604
ethyl 1-(2,4-dimethylphenyl)sulfonyl-4-[[(2R)-oxan-2-yl]methyl]piperidine-4-carboxylate
CID 42404290

Frequently Asked Questions

What is the IUPAC name of octyl 2-[3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-1-yl]acetate?
The IUPAC name of octyl 2-[3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-1-yl]acetate (CID 101395823) is octyl 2-[3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-1-yl]acetate.
What is the SMILES notation for octyl 2-[3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-1-yl]acetate?
The canonical SMILES for octyl 2-[3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-1-yl]acetate is CCCCCCCCOC(=O)CC12CC1CN(S(=O)(=O)c1ccc(C)cc1)C2.
What is the InChIKey of octyl 2-[3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-1-yl]acetate?
The InChIKey is LELJRLDKPYVXJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NO4S/c1-3-4-5-6-7-8-13-27-21(24)15-22-14-19(22)16-23(17-22)28(25,26)20-11-9-18(2)10-12-20/h9-12,19H,3-8,13-17H2,1-2H3.
What are the key properties of octyl 2-[3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-1-yl]acetate?
octyl 2-[3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-1-yl]acetate has a molecular weight of 407.58 g/mol, XLogP of 4.30, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 2-[3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-1-yl]acetate is sourced from PubChem (CID 101395823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).