N-[(E)-(3,5-dichloro-4-ethoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide

C15H13Cl2N3O5S — CID 110517346

IUPACN-[(E)-(3,5-dichloro-4-ethoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide
SMILESCCOc1c(Cl)cc(/C=N/NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1Cl
InChIInChI=1S/C15H13Cl2N3O5S/c1-2-25-15-13(16)6-10(7-14(15)17)9-18-19-26(23,24)12-5-3-4-11(8-12)20(21)22/h3-9,19H,2H2,1H3/b18-9+
InChIKeyYLZHHTBZSAVXGY-GIJQJNRQSA-N
MW418.26 g/mol
LogP3.61
Rot. Bonds7

About N-[(E)-(3,5-dichloro-4-ethoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide

N-[(E)-(3,5-dichloro-4-ethoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide (PubChem CID 110517346) has the molecular formula C15H13Cl2N3O5S and a molecular weight of 418.26 g/mol. Its IUPAC name is N-[(E)-(3,5-dichloro-4-ethoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-(3,5-dichloro-4-ethoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide
PubChem CID110517346
Molecular FormulaC15H13Cl2N3O5S
Molecular Weight418.26 g/mol
Exact Mass417.00
IUPAC NameN-[(E)-(3,5-dichloro-4-ethoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide
SMILESCCOc1c(Cl)cc(/C=N/NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1Cl
InChIInChI=1S/C15H13Cl2N3O5S/c1-2-25-15-13(16)6-10(7-14(15)17)9-18-19-26(23,24)12-5-3-4-11(8-12)20(21)22/h3-9,19H,2H2,1H3/b18-9+
InChIKeyYLZHHTBZSAVXGY-GIJQJNRQSA-N
XLogP3.61
TPSA110.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.26
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide
CID 110517359
N-[(E)-(3-ethoxy-5-nitro-4-propoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide
CID 110517324
N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide
CID 136873525
N-[(E)-(3-chloro-4-propan-2-yloxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide
CID 110517343
N-[(E)-(3-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide
CID 110517300
N-[(E)-(4-methylphenyl)methylideneamino]-3-nitrobenzenesulfonamide
CID 110517404
N-[(E)-(4-methoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide
CID 110517273
N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide
CID 110517357
N-[(4-hydroxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide
CID 3881304
N-[(E)-(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]-3,4-dimethylbenzenesulfonamide
CID 110517154
3-nitro-N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]benzenesulfonamide
CID 110517374
4-chloro-N-[(E)-[3,5-dichloro-4-(2-methylpropoxy)phenyl]methylideneamino]benzenesulfonamide
CID 110516269

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3,5-dichloro-4-ethoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide?
The IUPAC name of N-[(E)-(3,5-dichloro-4-ethoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide (CID 110517346) is N-[(E)-(3,5-dichloro-4-ethoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(E)-(3,5-dichloro-4-ethoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[(E)-(3,5-dichloro-4-ethoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide is CCOc1c(Cl)cc(/C=N/NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1Cl.
What is the InChIKey of N-[(E)-(3,5-dichloro-4-ethoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide?
The InChIKey is YLZHHTBZSAVXGY-GIJQJNRQSA-N. The full InChI is InChI=1S/C15H13Cl2N3O5S/c1-2-25-15-13(16)6-10(7-14(15)17)9-18-19-26(23,24)12-5-3-4-11(8-12)20(21)22/h3-9,19H,2H2,1H3/b18-9+.
What are the key properties of N-[(E)-(3,5-dichloro-4-ethoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide?
N-[(E)-(3,5-dichloro-4-ethoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide has a molecular weight of 418.26 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3,5-dichloro-4-ethoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 110517346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).