4-methyl-N-[(E)-oxepan-4-ylideneamino]benzenesulfonamide

C13H18N2O3S — CID 121376888

IUPAC4-methyl-N-[(E)-oxepan-4-ylideneamino]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N/N=C2\CCCOCC2)cc1
InChIInChI=1S/C13H18N2O3S/c1-11-4-6-13(7-5-11)19(16,17)15-14-12-3-2-9-18-10-8-12/h4-7,15H,2-3,8-10H2,1H3/b14-12+
InChIKeyBVPZUYGNSNPMQO-WYMLVPIESA-N
MW282.36 g/mol
LogP1.83
Rot. Bonds3

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

4-methyl-N-[(E)-oxepan-4-ylideneamino]benzenesulfonamide (PubChem CID 121376888) has the molecular formula C13H18N2O3S and a molecular weight of 282.36 g/mol. Its IUPAC name is 4-methyl-N-[(E)-oxepan-4-ylideneamino]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[(E)-oxepan-4-ylideneamino]benzenesulfonamide
PubChem CID121376888
Molecular FormulaC13H18N2O3S
Molecular Weight282.36 g/mol
Exact Mass282.10
IUPAC Name4-methyl-N-[(E)-oxepan-4-ylideneamino]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N/N=C2\CCCOCC2)cc1
InChIInChI=1S/C13H18N2O3S/c1-11-4-6-13(7-5-11)19(16,17)15-14-12-3-2-9-18-10-8-12/h4-7,15H,2-3,8-10H2,1H3/b14-12+
InChIKeyBVPZUYGNSNPMQO-WYMLVPIESA-N
XLogP1.83
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 51.83
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(E)-oxepan-4-ylideneamino]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[(E)-oxepan-4-ylideneamino]benzenesulfonamide (CID 121376888) is 4-methyl-N-[(E)-oxepan-4-ylideneamino]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[(E)-oxepan-4-ylideneamino]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[(E)-oxepan-4-ylideneamino]benzenesulfonamide is Cc1ccc(S(=O)(=O)N/N=C2\CCCOCC2)cc1.
What is the InChIKey of 4-methyl-N-[(E)-oxepan-4-ylideneamino]benzenesulfonamide?
The InChIKey is BVPZUYGNSNPMQO-WYMLVPIESA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-11-4-6-13(7-5-11)19(16,17)15-14-12-3-2-9-18-10-8-12/h4-7,15H,2-3,8-10H2,1H3/b14-12+.
What are the key properties of 4-methyl-N-[(E)-oxepan-4-ylideneamino]benzenesulfonamide?
4-methyl-N-[(E)-oxepan-4-ylideneamino]benzenesulfonamide has a molecular weight of 282.36 g/mol, XLogP of 1.83, 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)-oxepan-4-ylideneamino]benzenesulfonamide is sourced from PubChem (CID 121376888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).