4-methyl-N-[(E)-[(1R,6S)-7-oxabicyclo[4.1.0]heptan-2-ylidene]amino]benzenesulfonamide

C13H16N2O3S — CID 91885681

IUPAC4-methyl-N-[(E)-[(1R,6S)-7-oxabicyclo[4.1.0]heptan-2-ylidene]amino]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N/N=C2\CCC[C@@H]3O[C@H]23)cc1
InChIInChI=1S/C13H16N2O3S/c1-9-5-7-10(8-6-9)19(16,17)15-14-11-3-2-4-12-13(11)18-12/h5-8,12-13,15H,2-4H2,1H3/b14-11+/t12-,13+/m0/s1
InChIKeyQKPUTHIECNVQQM-OLUBVHAASA-N
MW280.35 g/mol
LogP1.58
Rot. Bonds3

About 4-methyl-N-[(E)-[(1R,6S)-7-oxabicyclo[4.1.0]heptan-2-ylidene]amino]benzenesulfonamide

4-methyl-N-[(E)-[(1R,6S)-7-oxabicyclo[4.1.0]heptan-2-ylidene]amino]benzenesulfonamide (PubChem CID 91885681) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is 4-methyl-N-[(E)-[(1R,6S)-7-oxabicyclo[4.1.0]heptan-2-ylidene]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[(E)-[(1R,6S)-7-oxabicyclo[4.1.0]heptan-2-ylidene]amino]benzenesulfonamide
PubChem CID91885681
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Name4-methyl-N-[(E)-[(1R,6S)-7-oxabicyclo[4.1.0]heptan-2-ylidene]amino]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N/N=C2\CCC[C@@H]3O[C@H]23)cc1
InChIInChI=1S/C13H16N2O3S/c1-9-5-7-10(8-6-9)19(16,17)15-14-11-3-2-4-12-13(11)18-12/h5-8,12-13,15H,2-4H2,1H3/b14-11+/t12-,13+/m0/s1
InChIKeyQKPUTHIECNVQQM-OLUBVHAASA-N
XLogP1.58
TPSA71.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 51.58
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(E)-[(1R,6S)-7-oxabicyclo[4.1.0]heptan-2-ylidene]amino]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[(E)-[(1R,6S)-7-oxabicyclo[4.1.0]heptan-2-ylidene]amino]benzenesulfonamide (CID 91885681) is 4-methyl-N-[(E)-[(1R,6S)-7-oxabicyclo[4.1.0]heptan-2-ylidene]amino]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[(E)-[(1R,6S)-7-oxabicyclo[4.1.0]heptan-2-ylidene]amino]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[(E)-[(1R,6S)-7-oxabicyclo[4.1.0]heptan-2-ylidene]amino]benzenesulfonamide is Cc1ccc(S(=O)(=O)N/N=C2\CCC[C@@H]3O[C@H]23)cc1.
What is the InChIKey of 4-methyl-N-[(E)-[(1R,6S)-7-oxabicyclo[4.1.0]heptan-2-ylidene]amino]benzenesulfonamide?
The InChIKey is QKPUTHIECNVQQM-OLUBVHAASA-N. The full InChI is InChI=1S/C13H16N2O3S/c1-9-5-7-10(8-6-9)19(16,17)15-14-11-3-2-4-12-13(11)18-12/h5-8,12-13,15H,2-4H2,1H3/b14-11+/t12-,13+/m0/s1.
What are the key properties of 4-methyl-N-[(E)-[(1R,6S)-7-oxabicyclo[4.1.0]heptan-2-ylidene]amino]benzenesulfonamide?
4-methyl-N-[(E)-[(1R,6S)-7-oxabicyclo[4.1.0]heptan-2-ylidene]amino]benzenesulfonamide has a molecular weight of 280.35 g/mol, XLogP of 1.58, 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)-[(1R,6S)-7-oxabicyclo[4.1.0]heptan-2-ylidene]amino]benzenesulfonamide is sourced from PubChem (CID 91885681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).