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

C14H23N3O4S — CID 91907685

IUPAC4-methoxy-9-(1-methylimidazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecane
SMILESCOC1CCOC2(CCN(S(=O)(=O)c3cn(C)cn3)CC2)C1
InChIInChI=1S/C14H23N3O4S/c1-16-10-13(15-11-16)22(18,19)17-6-4-14(5-7-17)9-12(20-2)3-8-21-14/h10-12H,3-9H2,1-2H3
InChIKeyADWUWWUCLBEUTC-UHFFFAOYSA-N
MW329.42 g/mol
LogP0.77
Rot. Bonds3

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

4-methoxy-9-(1-methylimidazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecane (PubChem CID 91907685) has the molecular formula C14H23N3O4S and a molecular weight of 329.42 g/mol. Its IUPAC name is 4-methoxy-9-(1-methylimidazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecane.

Molecular Properties

Compound Name4-methoxy-9-(1-methylimidazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecane
PubChem CID91907685
Molecular FormulaC14H23N3O4S
Molecular Weight329.42 g/mol
Exact Mass329.14
IUPAC Name4-methoxy-9-(1-methylimidazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecane
SMILESCOC1CCOC2(CCN(S(=O)(=O)c3cn(C)cn3)CC2)C1
InChIInChI=1S/C14H23N3O4S/c1-16-10-13(15-11-16)22(18,19)17-6-4-14(5-7-17)9-12(20-2)3-8-21-14/h10-12H,3-9H2,1-2H3
InChIKeyADWUWWUCLBEUTC-UHFFFAOYSA-N
XLogP0.77
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(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
1-methyl-1H-imidazol-4-yl [4-(4-methylpiperazino)-1-oxa-9-azaspiro[5.5]undec-9-yl] sulfone
CID 91908299
2-{9-[(1-Methyl-1H-imidazol-4-YL)sulfonyl]-1-oxa-9-azaspiro[5.5]undecan-4-YL}-1-(pyrrolidin-1-YL)ethan-1-one
CID 91908879
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
4-(2-Methoxyethoxy)-9-(1-methylimidazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecane
CID 91918124
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
3-Methoxy-8-(1-methylimidazol-4-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155832803

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-9-(1-methylimidazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecane?
The IUPAC name of 4-methoxy-9-(1-methylimidazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecane (CID 91907685) is 4-methoxy-9-(1-methylimidazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecane.
What is the SMILES notation for 4-methoxy-9-(1-methylimidazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecane?
The canonical SMILES for 4-methoxy-9-(1-methylimidazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecane is COC1CCOC2(CCN(S(=O)(=O)c3cn(C)cn3)CC2)C1.
What is the InChIKey of 4-methoxy-9-(1-methylimidazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecane?
The InChIKey is ADWUWWUCLBEUTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O4S/c1-16-10-13(15-11-16)22(18,19)17-6-4-14(5-7-17)9-12(20-2)3-8-21-14/h10-12H,3-9H2,1-2H3.
What are the key properties of 4-methoxy-9-(1-methylimidazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecane?
4-methoxy-9-(1-methylimidazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecane has a molecular weight of 329.42 g/mol, XLogP of 0.77, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-9-(1-methylimidazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecane is sourced from PubChem (CID 91907685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).