4-(2-methoxyethoxy)-9-(1-methylimidazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecane

C16H27N3O5S — CID 91918124

IUPAC4-(2-methoxyethoxy)-9-(1-methylimidazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecane
SMILESCOCCOC1CCOC2(CCN(S(=O)(=O)c3cn(C)cn3)CC2)C1
InChIInChI=1S/C16H27N3O5S/c1-18-12-15(17-13-18)25(20,21)19-6-4-16(5-7-19)11-14(3-8-24-16)23-10-9-22-2/h12-14H,3-11H2,1-2H3
InChIKeyMESPFMFYYIDDMO-UHFFFAOYSA-N
MW373.48 g/mol
LogP0.79
Rot. Bonds6

About 4-(2-methoxyethoxy)-9-(1-methylimidazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecane

4-(2-methoxyethoxy)-9-(1-methylimidazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecane (PubChem CID 91918124) has the molecular formula C16H27N3O5S and a molecular weight of 373.48 g/mol. Its IUPAC name is 4-(2-methoxyethoxy)-9-(1-methylimidazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecane.

Molecular Properties

Compound Name4-(2-methoxyethoxy)-9-(1-methylimidazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecane
PubChem CID91918124
Molecular FormulaC16H27N3O5S
Molecular Weight373.48 g/mol
Exact Mass373.17
IUPAC Name4-(2-methoxyethoxy)-9-(1-methylimidazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecane
SMILESCOCCOC1CCOC2(CCN(S(=O)(=O)c3cn(C)cn3)CC2)C1
InChIInChI=1S/C16H27N3O5S/c1-18-12-15(17-13-18)25(20,21)19-6-4-16(5-7-19)11-14(3-8-24-16)23-10-9-22-2/h12-14H,3-11H2,1-2H3
InChIKeyMESPFMFYYIDDMO-UHFFFAOYSA-N
XLogP0.79
TPSA82.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(2-methoxyethoxy)-1-[(1-methyl-1H-imidazol-4-yl)sulfonyl]piperidine
CID 91907781
(4R,5R)-9-(1-methylimidazol-4-yl)sulfonyl-4-(propan-2-yloxymethyl)-6-oxa-9-azaspiro[4.5]decane
CID 97451872
(4S,5R)-4-(methoxymethyl)-9-(1-methylimidazol-4-yl)sulfonyl-6-oxa-9-azaspiro[4.5]decane
CID 97452424
(4S,5R)-4-(ethoxymethyl)-9-(1-methylimidazol-4-yl)sulfonyl-6-oxa-9-azaspiro[4.5]decane
CID 97452436
4-methoxy-1-oxa-9-azaspiro[5.5]undec-9-yl (1-methyl-1H-imidazol-4-yl) sulfone
CID 91907685
4-(2-ethoxyethoxy)-1-[(1-methyl-1H-imidazol-4-yl)sulfonyl]piperidine
CID 91907796
1-methyl-1H-imidazol-4-yl [4-(4-methylpiperazino)-1-oxa-9-azaspiro[5.5]undec-9-yl] sulfone
CID 91908299
9-[(1-Methyl-1H-imidazol-4-YL)sulfonyl]-4-[4-(propan-2-YL)piperazin-1-YL]-1-oxa-9-azaspiro[5.5]undecane
CID 91912121
4-(cyclopropylmethoxy)-1-oxa-9-azaspiro[5.5]undec-9-yl (1-methyl-1H-imidazol-4-yl) sulfone
CID 91917997
N,N-dimethyl-2-[9-(1-methylimidazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
CID 91919414
9-(1-Methylimidazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecane
CID 110203882
3-Ethoxy-8-(1-methylimidazol-4-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155827130

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyethoxy)-9-(1-methylimidazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecane?
The IUPAC name of 4-(2-methoxyethoxy)-9-(1-methylimidazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecane (CID 91918124) is 4-(2-methoxyethoxy)-9-(1-methylimidazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecane.
What is the SMILES notation for 4-(2-methoxyethoxy)-9-(1-methylimidazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecane?
The canonical SMILES for 4-(2-methoxyethoxy)-9-(1-methylimidazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecane is COCCOC1CCOC2(CCN(S(=O)(=O)c3cn(C)cn3)CC2)C1.
What is the InChIKey of 4-(2-methoxyethoxy)-9-(1-methylimidazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecane?
The InChIKey is MESPFMFYYIDDMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O5S/c1-18-12-15(17-13-18)25(20,21)19-6-4-16(5-7-19)11-14(3-8-24-16)23-10-9-22-2/h12-14H,3-11H2,1-2H3.
What are the key properties of 4-(2-methoxyethoxy)-9-(1-methylimidazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecane?
4-(2-methoxyethoxy)-9-(1-methylimidazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecane has a molecular weight of 373.48 g/mol, XLogP of 0.79, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyethoxy)-9-(1-methylimidazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecane is sourced from PubChem (CID 91918124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).