sodium [(E)-(4,4-dimethyl-1-oxaspiro[4.4]nonan-2-ylidene)amino]-(4-methylphenyl)sulfonylazanide

C17H23N2NaO3S — CID 134877602

IUPACsodium [(E)-(4,4-dimethyl-1-oxaspiro[4.4]nonan-2-ylidene)amino]-(4-methylphenyl)sulfonylazanide
SMILESCc1ccc(S(=O)(=O)[N-]/N=C2\CC(C)(C)C3(CCCC3)O2)cc1.[Na+]
InChIInChI=1S/C17H23N2O3S.Na/c1-13-6-8-14(9-7-13)23(20,21)19-18-15-12-16(2,3)17(22-15)10-4-5-11-17;/h6-9H,4-5,10-12H2,1-3H3;/q-1;+1/b18-15+;
InChIKeyAGEACUDVIQTJBN-FLNCGGNMSA-N
MW358.44 g/mol
LogP1.13
Rot. Bonds3

About sodium [(E)-(4,4-dimethyl-1-oxaspiro[4.4]nonan-2-ylidene)amino]-(4-methylphenyl)sulfonylazanide

sodium [(E)-(4,4-dimethyl-1-oxaspiro[4.4]nonan-2-ylidene)amino]-(4-methylphenyl)sulfonylazanide (PubChem CID 134877602) has the molecular formula C17H23N2NaO3S and a molecular weight of 358.44 g/mol. Its IUPAC name is sodium [(E)-(4,4-dimethyl-1-oxaspiro[4.4]nonan-2-ylidene)amino]-(4-methylphenyl)sulfonylazanide.

Molecular Properties

Compound Namesodium [(E)-(4,4-dimethyl-1-oxaspiro[4.4]nonan-2-ylidene)amino]-(4-methylphenyl)sulfonylazanide
PubChem CID134877602
Molecular FormulaC17H23N2NaO3S
Molecular Weight358.44 g/mol
Exact Mass358.13
IUPAC Namesodium [(E)-(4,4-dimethyl-1-oxaspiro[4.4]nonan-2-ylidene)amino]-(4-methylphenyl)sulfonylazanide
SMILESCc1ccc(S(=O)(=O)[N-]/N=C2\CC(C)(C)C3(CCCC3)O2)cc1.[Na+]
InChIInChI=1S/C17H23N2O3S.Na/c1-13-6-8-14(9-7-13)23(20,21)19-18-15-12-16(2,3)17(22-15)10-4-5-11-17;/h6-9H,4-5,10-12H2,1-3H3;/q-1;+1/b18-15+;
InChIKeyAGEACUDVIQTJBN-FLNCGGNMSA-N
XLogP1.13
TPSA69.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

sodium (cyclohexylideneamino)-(4-methylphenyl)sulfonylazanide
CID 168976257
sodium (4-methylphenyl)sulfonyl-[(E)-[(1R,4S,6S)-6-trimethylsilyl-2-bicyclo[2.2.2]octanylidene]amino]azanide
CID 11740881
sodium [(E)-[(E)-but-2-enylidene]amino]-(4-methylphenyl)sulfonylazanide
CID 134891456
bis-(4-methylphenyl)sulfonylazanide;gold(1+)
CID 177449969
1,6-dimethyl-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.2.0]octane
CID 90482026
1-[methyl-(4-methylphenyl)sulfonylamino]cyclopentane-1-carboxylic acid
CID 22179814
1-(4-methylphenyl)sulfonylcyclohexane-1-carbonitrile
CID 43419784
(1R)-1-[(2S)-2-(4-methylphenyl)sulfonyl-1-oxaspiro[2.5]octan-2-yl]propan-1-ol
CID 11652739
disodium;4-methylbenzenesulfonate;chloride
CID 140666429
(4-methylphenyl)sulfonyl-[(E)-1-phenylethylideneamino]azanide
CID 134855500
sodium (4-methylphenyl)sulfonyl-[(E)-[7-[(Z)-prop-1-enoxy]-2,3-dihydroinden-1-ylidene]amino]azanide
CID 177427287
4-methyl-N-[(3R,4R)-1-oxaspiro[2.5]octan-4-yl]benzenesulfonamide
CID 11845877

Frequently Asked Questions

What is the IUPAC name of sodium [(E)-(4,4-dimethyl-1-oxaspiro[4.4]nonan-2-ylidene)amino]-(4-methylphenyl)sulfonylazanide?
The IUPAC name of sodium [(E)-(4,4-dimethyl-1-oxaspiro[4.4]nonan-2-ylidene)amino]-(4-methylphenyl)sulfonylazanide (CID 134877602) is sodium [(E)-(4,4-dimethyl-1-oxaspiro[4.4]nonan-2-ylidene)amino]-(4-methylphenyl)sulfonylazanide.
What is the SMILES notation for sodium [(E)-(4,4-dimethyl-1-oxaspiro[4.4]nonan-2-ylidene)amino]-(4-methylphenyl)sulfonylazanide?
The canonical SMILES for sodium [(E)-(4,4-dimethyl-1-oxaspiro[4.4]nonan-2-ylidene)amino]-(4-methylphenyl)sulfonylazanide is Cc1ccc(S(=O)(=O)[N-]/N=C2\CC(C)(C)C3(CCCC3)O2)cc1.[Na+].
What is the InChIKey of sodium [(E)-(4,4-dimethyl-1-oxaspiro[4.4]nonan-2-ylidene)amino]-(4-methylphenyl)sulfonylazanide?
The InChIKey is AGEACUDVIQTJBN-FLNCGGNMSA-N. The full InChI is InChI=1S/C17H23N2O3S.Na/c1-13-6-8-14(9-7-13)23(20,21)19-18-15-12-16(2,3)17(22-15)10-4-5-11-17;/h6-9H,4-5,10-12H2,1-3H3;/q-1;+1/b18-15+;.
What are the key properties of sodium [(E)-(4,4-dimethyl-1-oxaspiro[4.4]nonan-2-ylidene)amino]-(4-methylphenyl)sulfonylazanide?
sodium [(E)-(4,4-dimethyl-1-oxaspiro[4.4]nonan-2-ylidene)amino]-(4-methylphenyl)sulfonylazanide has a molecular weight of 358.44 g/mol, XLogP of 1.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [(E)-(4,4-dimethyl-1-oxaspiro[4.4]nonan-2-ylidene)amino]-(4-methylphenyl)sulfonylazanide is sourced from PubChem (CID 134877602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).