N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-N,6-dimethyl-1,3-benzodioxole-5-sulfonamide

C18H20N2O6S — CID 154573767

IUPACN-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-N,6-dimethyl-1,3-benzodioxole-5-sulfonamide
SMILESCOc1ccc(/C=N/N(C)S(=O)(=O)c2cc3c(cc2C)OCO3)cc1OC
InChIInChI=1S/C18H20N2O6S/c1-12-7-16-17(26-11-25-16)9-18(12)27(21,22)20(2)19-10-13-5-6-14(23-3)15(8-13)24-4/h5-10H,11H2,1-4H3/b19-10+
InChIKeyNZSOVSBBNFQRLT-VXLYETTFSA-N
MW392.43 g/mol
LogP2.40
Rot. Bonds6

About N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-N,6-dimethyl-1,3-benzodioxole-5-sulfonamide

N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-N,6-dimethyl-1,3-benzodioxole-5-sulfonamide (PubChem CID 154573767) has the molecular formula C18H20N2O6S and a molecular weight of 392.43 g/mol. Its IUPAC name is N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-N,6-dimethyl-1,3-benzodioxole-5-sulfonamide.

Molecular Properties

Compound NameN-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-N,6-dimethyl-1,3-benzodioxole-5-sulfonamide
PubChem CID154573767
Molecular FormulaC18H20N2O6S
Molecular Weight392.43 g/mol
Exact Mass392.10
IUPAC NameN-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-N,6-dimethyl-1,3-benzodioxole-5-sulfonamide
SMILESCOc1ccc(/C=N/N(C)S(=O)(=O)c2cc3c(cc2C)OCO3)cc1OC
InChIInChI=1S/C18H20N2O6S/c1-12-7-16-17(26-11-25-16)9-18(12)27(21,22)20(2)19-10-13-5-6-14(23-3)15(8-13)24-4/h5-10H,11H2,1-4H3/b19-10+
InChIKeyNZSOVSBBNFQRLT-VXLYETTFSA-N
XLogP2.40
TPSA86.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Related Compounds

N'-[(Z)-1,3-benzodioxol-5-ylmethylidene]-2,5-dimethoxybenzenesulfonohydrazide
CID 6131904
N'-[(Z)-1,3-benzodioxol-5-ylmethylidene]-2,4-dimethylbenzenesulfonohydrazide
CID 25237236
N'-[(1Z)-1-(1,3-benzodioxol-5-yl)ethylidene]-2,4-dimethylbenzenesulfonohydrazide
CID 25237532
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-fluorobenzenesulfonamide
CID 56642872
N'-(1,3-benzodioxol-5-ylmethylene)-4-methoxybenzenesulfonohydrazide
CID 5407732
N'-[(1E)-1-(1,3-benzodioxol-5-yl)ethylidene]benzenesulfonohydrazide
CID 9634492
N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methyl-1,3-benzodioxole-5-sulfonamide
CID 102133256
N'-[(Z)-1,3-benzodioxol-5-ylmethylidene]-4-ethylbenzenesulfonohydrazide
CID 6132100
N'-[(Z)-1,3-benzodioxol-5-ylmethylidene]benzenesulfonohydrazide
CID 5664497
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]benzenesulfonamide
CID 6894217
2-Methoxy-4-[2-(phenylsulfonyl)carbonohydrazonoyl]phenyl methyl carbonate
CID 6898015
N'-[(1Z)-1-(1,3-benzodioxol-5-yl)ethylidene]-2,5-dimethylbenzenesulfonohydrazide
CID 9217549

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-N,6-dimethyl-1,3-benzodioxole-5-sulfonamide?
The IUPAC name of N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-N,6-dimethyl-1,3-benzodioxole-5-sulfonamide (CID 154573767) is N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-N,6-dimethyl-1,3-benzodioxole-5-sulfonamide.
What is the SMILES notation for N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-N,6-dimethyl-1,3-benzodioxole-5-sulfonamide?
The canonical SMILES for N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-N,6-dimethyl-1,3-benzodioxole-5-sulfonamide is COc1ccc(/C=N/N(C)S(=O)(=O)c2cc3c(cc2C)OCO3)cc1OC.
What is the InChIKey of N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-N,6-dimethyl-1,3-benzodioxole-5-sulfonamide?
The InChIKey is NZSOVSBBNFQRLT-VXLYETTFSA-N. The full InChI is InChI=1S/C18H20N2O6S/c1-12-7-16-17(26-11-25-16)9-18(12)27(21,22)20(2)19-10-13-5-6-14(23-3)15(8-13)24-4/h5-10H,11H2,1-4H3/b19-10+.
What are the key properties of N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-N,6-dimethyl-1,3-benzodioxole-5-sulfonamide?
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-N,6-dimethyl-1,3-benzodioxole-5-sulfonamide has a molecular weight of 392.43 g/mol, XLogP of 2.40, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-N,6-dimethyl-1,3-benzodioxole-5-sulfonamide is sourced from PubChem (CID 154573767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).