N-[(E)-(4-methoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide

C14H13N3O5S — CID 110517273

IUPACN-[(E)-(4-methoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide
SMILESCOc1ccc(/C=N/NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C14H13N3O5S/c1-22-13-7-5-11(6-8-13)10-15-16-23(20,21)14-4-2-3-12(9-14)17(18)19/h2-10,16H,1H3/b15-10+
InChIKeyFHHCGPBCDPILDC-XNTDXEJSSA-N
MW335.34 g/mol
LogP1.92
Rot. Bonds6

About N-[(E)-(4-methoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide

N-[(E)-(4-methoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide (PubChem CID 110517273) has the molecular formula C14H13N3O5S and a molecular weight of 335.34 g/mol. Its IUPAC name is N-[(E)-(4-methoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-(4-methoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide
PubChem CID110517273
Molecular FormulaC14H13N3O5S
Molecular Weight335.34 g/mol
Exact Mass335.06
IUPAC NameN-[(E)-(4-methoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide
SMILESCOc1ccc(/C=N/NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C14H13N3O5S/c1-22-13-7-5-11(6-8-13)10-15-16-23(20,21)14-4-2-3-12(9-14)17(18)19/h2-10,16H,1H3/b15-10+
InChIKeyFHHCGPBCDPILDC-XNTDXEJSSA-N
XLogP1.92
TPSA110.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.34
LogP ≤ 51.92
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)-(4-methylphenyl)methylideneamino]-3-nitrobenzenesulfonamide
CID 110517404
N-[(4-hydroxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide
CID 3881304
N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide
CID 110517357
N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide
CID 136873525
3,4-dimethoxy-N-[(E)-(4-nitrophenyl)methylideneamino]benzenesulfonamide
CID 110517562
N-[(4-methoxyphenyl)methylideneamino]-3-nitroaniline
CID 3290260
N-[(E)-(3,5-dichloro-4-ethoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide
CID 110517346
N-[(E)-(3-chloro-4-propan-2-yloxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide
CID 110517343
N-[(3-nitrophenyl)methylideneamino]-4-phenoxybenzenesulfonamide
CID 3891977
N-[(E)-(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide
CID 110517359
N-[(E)-(3-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide
CID 110517300
4-methoxy-N-[(E)-(3-nitrophenyl)methylideneamino]aniline
CID 110509079

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-methoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide?
The IUPAC name of N-[(E)-(4-methoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide (CID 110517273) is N-[(E)-(4-methoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(E)-(4-methoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[(E)-(4-methoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide is COc1ccc(/C=N/NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-[(E)-(4-methoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide?
The InChIKey is FHHCGPBCDPILDC-XNTDXEJSSA-N. The full InChI is InChI=1S/C14H13N3O5S/c1-22-13-7-5-11(6-8-13)10-15-16-23(20,21)14-4-2-3-12(9-14)17(18)19/h2-10,16H,1H3/b15-10+.
What are the key properties of N-[(E)-(4-methoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide?
N-[(E)-(4-methoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide has a molecular weight of 335.34 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-methoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 110517273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).