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

C16H18N2O4S — CID 162651456

IUPACN-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-methylbenzenesulfonamide
SMILESCOc1ccc(/C=N/NS(=O)(=O)c2ccccc2C)cc1OC
InChIInChI=1S/C16H18N2O4S/c1-12-6-4-5-7-16(12)23(19,20)18-17-11-13-8-9-14(21-2)15(10-13)22-3/h4-11,18H,1-3H3/b17-11+
InChIKeyXFJWZILPEZYPTR-GZTJUZNOSA-N
MW334.40 g/mol
LogP2.32
Rot. Bonds6

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

N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-methylbenzenesulfonamide (PubChem CID 162651456) has the molecular formula C16H18N2O4S and a molecular weight of 334.40 g/mol. Its IUPAC name is N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-methylbenzenesulfonamide
PubChem CID162651456
Molecular FormulaC16H18N2O4S
Molecular Weight334.40 g/mol
Exact Mass334.10
IUPAC NameN-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-methylbenzenesulfonamide
SMILESCOc1ccc(/C=N/NS(=O)(=O)c2ccccc2C)cc1OC
InChIInChI=1S/C16H18N2O4S/c1-12-6-4-5-7-16(12)23(19,20)18-17-11-13-8-9-14(21-2)15(10-13)22-3/h4-11,18H,1-3H3/b17-11+
InChIKeyXFJWZILPEZYPTR-GZTJUZNOSA-N
XLogP2.32
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 52.32
H-Bond Donors ≤ 51
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]-2-methylbenzenesulfonamide?
The IUPAC name of N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-methylbenzenesulfonamide (CID 162651456) is N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-methylbenzenesulfonamide.
What is the SMILES notation for N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-methylbenzenesulfonamide?
The canonical SMILES for N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-methylbenzenesulfonamide is COc1ccc(/C=N/NS(=O)(=O)c2ccccc2C)cc1OC.
What is the InChIKey of N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-methylbenzenesulfonamide?
The InChIKey is XFJWZILPEZYPTR-GZTJUZNOSA-N. The full InChI is InChI=1S/C16H18N2O4S/c1-12-6-4-5-7-16(12)23(19,20)18-17-11-13-8-9-14(21-2)15(10-13)22-3/h4-11,18H,1-3H3/b17-11+.
What are the key properties of N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-methylbenzenesulfonamide?
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-methylbenzenesulfonamide has a molecular weight of 334.40 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-methylbenzenesulfonamide is sourced from PubChem (CID 162651456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).