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

C17H18N2O6S — CID 162646099

IUPACN-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-6-methyl-1,3-benzodioxole-5-sulfonamide
SMILESCOc1ccc(/C=N/NS(=O)(=O)c2cc3c(cc2C)OCO3)cc1OC
InChIInChI=1S/C17H18N2O6S/c1-11-6-15-16(25-10-24-15)8-17(11)26(20,21)19-18-9-12-4-5-13(22-2)14(7-12)23-3/h4-9,19H,10H2,1-3H3/b18-9+
InChIKeyQJJXDYHTEBNDJB-GIJQJNRQSA-N
MW378.41 g/mol
LogP2.05
Rot. Bonds6

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

N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-6-methyl-1,3-benzodioxole-5-sulfonamide (PubChem CID 162646099) has the molecular formula C17H18N2O6S and a molecular weight of 378.41 g/mol. Its IUPAC name is N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-6-methyl-1,3-benzodioxole-5-sulfonamide.

Molecular Properties

Compound NameN-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-6-methyl-1,3-benzodioxole-5-sulfonamide
PubChem CID162646099
Molecular FormulaC17H18N2O6S
Molecular Weight378.41 g/mol
Exact Mass378.09
IUPAC NameN-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-6-methyl-1,3-benzodioxole-5-sulfonamide
SMILESCOc1ccc(/C=N/NS(=O)(=O)c2cc3c(cc2C)OCO3)cc1OC
InChIInChI=1S/C17H18N2O6S/c1-11-6-15-16(25-10-24-15)8-17(11)26(20,21)19-18-9-12-4-5-13(22-2)14(7-12)23-3/h4-9,19H,10H2,1-3H3/b18-9+
InChIKeyQJJXDYHTEBNDJB-GIJQJNRQSA-N
XLogP2.05
TPSA95.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 52.05
H-Bond Donors ≤ 51
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-ylmethylideneamino]-2,4-dimethoxybenzenesulfonamide
CID 25237237
5-tert-butyl-N-[(E)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-methylbenzenesulfonamide
CID 110515869
N-[(E)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-2-methoxy-5-methylbenzenesulfonamide
CID 110517954
2-methoxy-N-[(E)-(4-methoxy-3-propan-2-yloxyphenyl)methylideneamino]-5-methylbenzenesulfonamide
CID 110518061
N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-5-tert-butyl-2-methylbenzenesulfonamide
CID 110515840
N-(1,3-benzodioxol-5-ylmethylideneamino)-3,4-dimethoxybenzamide
CID 2063694
N-[(E)-(4-methoxy-3-propan-2-yloxyphenyl)methylideneamino]-3,4-dimethylbenzenesulfonamide
CID 110517208
2,5-dimethoxy-N-[(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]benzenesulfonamide
CID 27524457
N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-3,4-dimethoxybenzenesulfonamide
CID 110517434
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-4-propan-2-yloxybenzenesulfonamide
CID 110517739
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-6-methyl-[1,3]dioxolo[4,5-g]quinolin-8-amine
CID 13285422
N-(1,3-benzodioxol-5-ylmethylideneamino)-2-(3,4-dimethoxyphenyl)acetamide
CID 4118668

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-6-methyl-1,3-benzodioxole-5-sulfonamide?
The IUPAC name of N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-6-methyl-1,3-benzodioxole-5-sulfonamide (CID 162646099) is N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-6-methyl-1,3-benzodioxole-5-sulfonamide.
What is the SMILES notation for N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-6-methyl-1,3-benzodioxole-5-sulfonamide?
The canonical SMILES for N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-6-methyl-1,3-benzodioxole-5-sulfonamide is COc1ccc(/C=N/NS(=O)(=O)c2cc3c(cc2C)OCO3)cc1OC.
What is the InChIKey of N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-6-methyl-1,3-benzodioxole-5-sulfonamide?
The InChIKey is QJJXDYHTEBNDJB-GIJQJNRQSA-N. The full InChI is InChI=1S/C17H18N2O6S/c1-11-6-15-16(25-10-24-15)8-17(11)26(20,21)19-18-9-12-4-5-13(22-2)14(7-12)23-3/h4-9,19H,10H2,1-3H3/b18-9+.
What are the key properties of N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-6-methyl-1,3-benzodioxole-5-sulfonamide?
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-6-methyl-1,3-benzodioxole-5-sulfonamide has a molecular weight of 378.41 g/mol, XLogP of 2.05, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-6-methyl-1,3-benzodioxole-5-sulfonamide is sourced from PubChem (CID 162646099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).