4-(4-methoxyphenyl)sulfonyl-8-methylidene-1-oxa-4-aza-8-azoniaspiro[4.5]decane

C15H21N2O4S+ — CID 91177963

IUPAC4-(4-methoxyphenyl)sulfonyl-8-methylidene-1-oxa-4-aza-8-azoniaspiro[4.5]decane
SMILESC=[N+]1CCC2(CC1)OCCN2S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C15H21N2O4S/c1-16-9-7-15(8-10-16)17(11-12-21-15)22(18,19)14-5-3-13(20-2)4-6-14/h3-6H,1,7-12H2,2H3/q+1
InChIKeyTZVHBAPIAZCLBO-UHFFFAOYSA-N
MW325.41 g/mol
LogP0.92
Rot. Bonds3

About 4-(4-methoxyphenyl)sulfonyl-8-methylidene-1-oxa-4-aza-8-azoniaspiro[4.5]decane

4-(4-methoxyphenyl)sulfonyl-8-methylidene-1-oxa-4-aza-8-azoniaspiro[4.5]decane (PubChem CID 91177963) has the molecular formula C15H21N2O4S+ and a molecular weight of 325.41 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)sulfonyl-8-methylidene-1-oxa-4-aza-8-azoniaspiro[4.5]decane.

Molecular Properties

Compound Name4-(4-methoxyphenyl)sulfonyl-8-methylidene-1-oxa-4-aza-8-azoniaspiro[4.5]decane
PubChem CID91177963
Molecular FormulaC15H21N2O4S+
Molecular Weight325.41 g/mol
Exact Mass325.12
IUPAC Name4-(4-methoxyphenyl)sulfonyl-8-methylidene-1-oxa-4-aza-8-azoniaspiro[4.5]decane
SMILESC=[N+]1CCC2(CC1)OCCN2S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C15H21N2O4S/c1-16-9-7-15(8-10-16)17(11-12-21-15)22(18,19)14-5-3-13(20-2)4-6-14/h3-6H,1,7-12H2,2H3/q+1
InChIKeyTZVHBAPIAZCLBO-UHFFFAOYSA-N
XLogP0.92
TPSA58.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-(4-methoxyphenyl)sulfonyl-8-sulfanyl-1-oxa-4,8-diazaspiro[4.5]decane
CID 122605910
8-butyl-4-(4-methoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane
CID 46195040
2-methoxy-1-[4-(4-methoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]ethanone
CID 7295622
tert-butyl 4-(4-methoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane-8-carboxylate
CID 52918623
tert-butyl 4-(4-methoxyphenyl)sulfonyl-1-oxa-4-azaspiro[4.5]decane-8-carboxylate
CID 90139073
8-(4-methoxyphenyl)sulfonyl-4-thiophen-2-ylsulfonyl-1-oxa-4,8-diazaspiro[4.5]decane
CID 16830285
2-(4-methoxyphenyl)-1-[4-(4-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]ethanone
CID 22584149
(2-methoxyphenyl)-[4-(4-methoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone
CID 16803302
(3,4-difluorophenyl)-[4-(4-methoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone
CID 22581621
8-(2,5-dimethoxyphenyl)sulfonyl-4-(4-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane
CID 16830263
4,8-bis[(3-methoxyphenyl)sulfonyl]-1-oxa-4,8-diazaspiro[4.5]decane
CID 59565045
4-(4-methoxyphenyl)sulfonyl-3,3-dimethylmorpholine
CID 112507393

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)sulfonyl-8-methylidene-1-oxa-4-aza-8-azoniaspiro[4.5]decane?
The IUPAC name of 4-(4-methoxyphenyl)sulfonyl-8-methylidene-1-oxa-4-aza-8-azoniaspiro[4.5]decane (CID 91177963) is 4-(4-methoxyphenyl)sulfonyl-8-methylidene-1-oxa-4-aza-8-azoniaspiro[4.5]decane.
What is the SMILES notation for 4-(4-methoxyphenyl)sulfonyl-8-methylidene-1-oxa-4-aza-8-azoniaspiro[4.5]decane?
The canonical SMILES for 4-(4-methoxyphenyl)sulfonyl-8-methylidene-1-oxa-4-aza-8-azoniaspiro[4.5]decane is C=[N+]1CCC2(CC1)OCCN2S(=O)(=O)c1ccc(OC)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)sulfonyl-8-methylidene-1-oxa-4-aza-8-azoniaspiro[4.5]decane?
The InChIKey is TZVHBAPIAZCLBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N2O4S/c1-16-9-7-15(8-10-16)17(11-12-21-15)22(18,19)14-5-3-13(20-2)4-6-14/h3-6H,1,7-12H2,2H3/q+1.
What are the key properties of 4-(4-methoxyphenyl)sulfonyl-8-methylidene-1-oxa-4-aza-8-azoniaspiro[4.5]decane?
4-(4-methoxyphenyl)sulfonyl-8-methylidene-1-oxa-4-aza-8-azoniaspiro[4.5]decane has a molecular weight of 325.41 g/mol, XLogP of 0.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)sulfonyl-8-methylidene-1-oxa-4-aza-8-azoniaspiro[4.5]decane is sourced from PubChem (CID 91177963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).