3,4-dimethoxy-N-[(E)-(4-nitrophenyl)methylideneamino]benzenesulfonamide

C15H15N3O6S — CID 110517562

IUPAC3,4-dimethoxy-N-[(E)-(4-nitrophenyl)methylideneamino]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)cc1OC
InChIInChI=1S/C15H15N3O6S/c1-23-14-8-7-13(9-15(14)24-2)25(21,22)17-16-10-11-3-5-12(6-4-11)18(19)20/h3-10,17H,1-2H3/b16-10+
InChIKeyYXKKGWCHYQCOAT-MHWRWJLKSA-N
MW365.37 g/mol
LogP1.92
Rot. Bonds7

About 3,4-dimethoxy-N-[(E)-(4-nitrophenyl)methylideneamino]benzenesulfonamide

3,4-dimethoxy-N-[(E)-(4-nitrophenyl)methylideneamino]benzenesulfonamide (PubChem CID 110517562) has the molecular formula C15H15N3O6S and a molecular weight of 365.37 g/mol. Its IUPAC name is 3,4-dimethoxy-N-[(E)-(4-nitrophenyl)methylideneamino]benzenesulfonamide.

Molecular Properties

Compound Name3,4-dimethoxy-N-[(E)-(4-nitrophenyl)methylideneamino]benzenesulfonamide
PubChem CID110517562
Molecular FormulaC15H15N3O6S
Molecular Weight365.37 g/mol
Exact Mass365.07
IUPAC Name3,4-dimethoxy-N-[(E)-(4-nitrophenyl)methylideneamino]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)cc1OC
InChIInChI=1S/C15H15N3O6S/c1-23-14-8-7-13(9-15(14)24-2)25(21,22)17-16-10-11-3-5-12(6-4-11)18(19)20/h3-10,17H,1-2H3/b16-10+
InChIKeyYXKKGWCHYQCOAT-MHWRWJLKSA-N
XLogP1.92
TPSA120.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.37
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(4-ethylphenyl)methylideneamino]-3,4-dimethoxybenzenesulfonamide
CID 110517514
N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-3,4-dimethoxybenzenesulfonamide
CID 110517434
N-[(E)-(4-methoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide
CID 110517273
N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3,4-dimethoxybenzenesulfonamide
CID 135873358
N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-4-nitroaniline
CID 6131990
4-bromo-N-[(4-nitrophenyl)methylideneamino]benzenesulfonamide
CID 1027931
N-[(E)-(3-chloro-4-hydroxyphenyl)methylideneamino]-3,4-dimethoxybenzenesulfonamide
CID 136873554
3,4-dimethoxy-N-[(E)-(4-pentoxyphenyl)methylideneamino]benzenesulfonamide
CID 110517554
N-[(E)-(3-fluorophenyl)methylideneamino]-3,4-dimethoxybenzenesulfonamide
CID 110517477
3,4-dimethoxy-N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]benzenesulfonamide
CID 110517474
3,4-dimethoxy-N-[(E)-(5-methylfuran-2-yl)methylideneamino]benzenesulfonamide
CID 110517456
3,4-dimethoxy-N-[(E)-(2-methoxyphenyl)methylideneamino]benzenesulfonamide
CID 110517450

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-N-[(E)-(4-nitrophenyl)methylideneamino]benzenesulfonamide?
The IUPAC name of 3,4-dimethoxy-N-[(E)-(4-nitrophenyl)methylideneamino]benzenesulfonamide (CID 110517562) is 3,4-dimethoxy-N-[(E)-(4-nitrophenyl)methylideneamino]benzenesulfonamide.
What is the SMILES notation for 3,4-dimethoxy-N-[(E)-(4-nitrophenyl)methylideneamino]benzenesulfonamide?
The canonical SMILES for 3,4-dimethoxy-N-[(E)-(4-nitrophenyl)methylideneamino]benzenesulfonamide is COc1ccc(S(=O)(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)cc1OC.
What is the InChIKey of 3,4-dimethoxy-N-[(E)-(4-nitrophenyl)methylideneamino]benzenesulfonamide?
The InChIKey is YXKKGWCHYQCOAT-MHWRWJLKSA-N. The full InChI is InChI=1S/C15H15N3O6S/c1-23-14-8-7-13(9-15(14)24-2)25(21,22)17-16-10-11-3-5-12(6-4-11)18(19)20/h3-10,17H,1-2H3/b16-10+.
What are the key properties of 3,4-dimethoxy-N-[(E)-(4-nitrophenyl)methylideneamino]benzenesulfonamide?
3,4-dimethoxy-N-[(E)-(4-nitrophenyl)methylideneamino]benzenesulfonamide has a molecular weight of 365.37 g/mol, XLogP of 1.92, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-N-[(E)-(4-nitrophenyl)methylideneamino]benzenesulfonamide is sourced from PubChem (CID 110517562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).