4-methyl-N-[(E)-oxan-3-ylideneamino]benzenesulfonamide

C12H16N2O3S — CID 5465868

IUPAC4-methyl-N-[(E)-oxan-3-ylideneamino]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N/N=C2\CCCOC2)cc1
InChIInChI=1S/C12H16N2O3S/c1-10-4-6-12(7-5-10)18(15,16)14-13-11-3-2-8-17-9-11/h4-7,14H,2-3,8-9H2,1H3/b13-11+
InChIKeyMXIWQUZCROYPLE-ACCUITESSA-N
MW268.34 g/mol
LogP1.44
Rot. Bonds3

About 4-methyl-N-[(E)-oxan-3-ylideneamino]benzenesulfonamide

4-methyl-N-[(E)-oxan-3-ylideneamino]benzenesulfonamide (PubChem CID 5465868) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is 4-methyl-N-[(E)-oxan-3-ylideneamino]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[(E)-oxan-3-ylideneamino]benzenesulfonamide
PubChem CID5465868
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Name4-methyl-N-[(E)-oxan-3-ylideneamino]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N/N=C2\CCCOC2)cc1
InChIInChI=1S/C12H16N2O3S/c1-10-4-6-12(7-5-10)18(15,16)14-13-11-3-2-8-17-9-11/h4-7,14H,2-3,8-9H2,1H3/b13-11+
InChIKeyMXIWQUZCROYPLE-ACCUITESSA-N
XLogP1.44
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 51.44
H-Bond Donors ≤ 51
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'}

Analyze 4-methyl-N-[(E)-oxan-3-ylideneamino]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(4,4-dimethylcyclohexylidene)amino]-4-methylbenzenesulfonamide
CID 59365939
4-methyl-N-[(E)-(3-methylcyclohex-2-en-1-ylidene)amino]benzenesulfonamide
CID 6162685
N-[(Z)-1,2,4,5,6,7,8,9,10,11,12,13-dodecahydrocyclopenta[12]annulen-3-ylideneamino]-4-methylbenzenesulfonamide
CID 20565981
N-[(Z)-cyclohex-2-en-1-ylideneamino]-4-methylbenzenesulfonamide
CID 6510927
4-methyl-N-[(4-phenylcyclohexylidene)amino]benzenesulfonamide
CID 3540750
4-methyl-N-[(1-propylpiperidin-1-ium-4-ylidene)amino]benzenesulfonamide
CID 7115137
4-bromo-N-(cyclooctylideneamino)benzenesulfonamide
CID 1012381
N-(cyclooctylideneamino)benzenesulfonamide
CID 881753
4-methyl-N-[(Z)-3-tricyclo[2.2.1.02,6]heptanylideneamino]benzenesulfonamide
CID 54601490
N-[(E)-[(1R,7S)-2-bicyclo[5.1.0]octanylidene]amino]-4-methylbenzenesulfonamide
CID 6860198
4-methyl-N-[[(1S,4R,6S,9R)-12-[(4-methylphenyl)sulfonylhydrazinylidene]-5-tetracyclo[7.2.1.04,11.06,10]dodecanylidene]amino]benzenesulfonamide
CID 125034492
(4Z)-4-[(4-methylphenyl)sulfanylhydrazinylidene]oxepane
CID 177183086

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(E)-oxan-3-ylideneamino]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[(E)-oxan-3-ylideneamino]benzenesulfonamide (CID 5465868) is 4-methyl-N-[(E)-oxan-3-ylideneamino]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[(E)-oxan-3-ylideneamino]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[(E)-oxan-3-ylideneamino]benzenesulfonamide is Cc1ccc(S(=O)(=O)N/N=C2\CCCOC2)cc1.
What is the InChIKey of 4-methyl-N-[(E)-oxan-3-ylideneamino]benzenesulfonamide?
The InChIKey is MXIWQUZCROYPLE-ACCUITESSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-10-4-6-12(7-5-10)18(15,16)14-13-11-3-2-8-17-9-11/h4-7,14H,2-3,8-9H2,1H3/b13-11+.
What are the key properties of 4-methyl-N-[(E)-oxan-3-ylideneamino]benzenesulfonamide?
4-methyl-N-[(E)-oxan-3-ylideneamino]benzenesulfonamide has a molecular weight of 268.34 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(E)-oxan-3-ylideneamino]benzenesulfonamide is sourced from PubChem (CID 5465868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).