N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-N,2-dimethylbenzenesulfonamide

C17H20N2O4S — CID 162649187

IUPACN-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-N,2-dimethylbenzenesulfonamide
SMILESCOc1ccc(/C=N/N(C)S(=O)(=O)c2ccccc2C)cc1OC
InChIInChI=1S/C17H20N2O4S/c1-13-7-5-6-8-17(13)24(20,21)19(2)18-12-14-9-10-15(22-3)16(11-14)23-4/h5-12H,1-4H3/b18-12+
InChIKeyIYSRRUDRDMTDSO-LDADJPATSA-N
MW348.42 g/mol
LogP2.67
Rot. Bonds6

About N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-N,2-dimethylbenzenesulfonamide

N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-N,2-dimethylbenzenesulfonamide (PubChem CID 162649187) has the molecular formula C17H20N2O4S and a molecular weight of 348.42 g/mol. Its IUPAC name is N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-N,2-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-N,2-dimethylbenzenesulfonamide
PubChem CID162649187
Molecular FormulaC17H20N2O4S
Molecular Weight348.42 g/mol
Exact Mass348.11
IUPAC NameN-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-N,2-dimethylbenzenesulfonamide
SMILESCOc1ccc(/C=N/N(C)S(=O)(=O)c2ccccc2C)cc1OC
InChIInChI=1S/C17H20N2O4S/c1-13-7-5-6-8-17(13)24(20,21)19(2)18-12-14-9-10-15(22-3)16(11-14)23-4/h5-12H,1-4H3/b18-12+
InChIKeyIYSRRUDRDMTDSO-LDADJPATSA-N
XLogP2.67
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-N,2-dimethylbenzenesulfonamide?
The IUPAC name of N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-N,2-dimethylbenzenesulfonamide (CID 162649187) is N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-N,2-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-N,2-dimethylbenzenesulfonamide?
The canonical SMILES for N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-N,2-dimethylbenzenesulfonamide is COc1ccc(/C=N/N(C)S(=O)(=O)c2ccccc2C)cc1OC.
What is the InChIKey of N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-N,2-dimethylbenzenesulfonamide?
The InChIKey is IYSRRUDRDMTDSO-LDADJPATSA-N. The full InChI is InChI=1S/C17H20N2O4S/c1-13-7-5-6-8-17(13)24(20,21)19(2)18-12-14-9-10-15(22-3)16(11-14)23-4/h5-12H,1-4H3/b18-12+.
What are the key properties of N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-N,2-dimethylbenzenesulfonamide?
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-N,2-dimethylbenzenesulfonamide has a molecular weight of 348.42 g/mol, XLogP of 2.67, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-N,2-dimethylbenzenesulfonamide is sourced from PubChem (CID 162649187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).