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

C14H13N3O4S — CID 110517404

IUPACN-[(E)-(4-methylphenyl)methylideneamino]-3-nitrobenzenesulfonamide
SMILESCc1ccc(/C=N/NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C14H13N3O4S/c1-11-5-7-12(8-6-11)10-15-16-22(20,21)14-4-2-3-13(9-14)17(18)19/h2-10,16H,1H3/b15-10+
InChIKeyONPCFJJTKWEWHK-XNTDXEJSSA-N
MW319.34 g/mol
LogP2.22
Rot. Bonds5

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

N-[(E)-(4-methylphenyl)methylideneamino]-3-nitrobenzenesulfonamide (PubChem CID 110517404) has the molecular formula C14H13N3O4S and a molecular weight of 319.34 g/mol. Its IUPAC name is N-[(E)-(4-methylphenyl)methylideneamino]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-(4-methylphenyl)methylideneamino]-3-nitrobenzenesulfonamide
PubChem CID110517404
Molecular FormulaC14H13N3O4S
Molecular Weight319.34 g/mol
Exact Mass319.06
IUPAC NameN-[(E)-(4-methylphenyl)methylideneamino]-3-nitrobenzenesulfonamide
SMILESCc1ccc(/C=N/NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C14H13N3O4S/c1-11-5-7-12(8-6-11)10-15-16-22(20,21)14-4-2-3-13(9-14)17(18)19/h2-10,16H,1H3/b15-10+
InChIKeyONPCFJJTKWEWHK-XNTDXEJSSA-N
XLogP2.22
TPSA101.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(4-hydroxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide
CID 3881304
N-[(E)-(4-methoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide
CID 110517273
4-methyl-N-[(4-methylphenyl)methylideneamino]-3-nitrobenzenesulfonamide
CID 4858281
N-[(Z)-(4-methylphenyl)methylideneamino]benzenesulfonamide
CID 5387407
N-(4-methylphenyl)-3-nitrobenzenesulfonamide;hydrate
CID 90481492
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-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide
CID 110517357
N-[(E)-(3-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide
CID 110517300
N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide
CID 136873525
2,5-dimethyl-N-[(E)-(4-nitrophenyl)methylideneamino]benzenesulfonamide
CID 6892752
2,4,6-trimethyl-N-[(E)-(4-nitrophenyl)methylideneamino]benzenesulfonamide
CID 15922018

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-methylphenyl)methylideneamino]-3-nitrobenzenesulfonamide?
The IUPAC name of N-[(E)-(4-methylphenyl)methylideneamino]-3-nitrobenzenesulfonamide (CID 110517404) is N-[(E)-(4-methylphenyl)methylideneamino]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(E)-(4-methylphenyl)methylideneamino]-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[(E)-(4-methylphenyl)methylideneamino]-3-nitrobenzenesulfonamide is Cc1ccc(/C=N/NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-[(E)-(4-methylphenyl)methylideneamino]-3-nitrobenzenesulfonamide?
The InChIKey is ONPCFJJTKWEWHK-XNTDXEJSSA-N. The full InChI is InChI=1S/C14H13N3O4S/c1-11-5-7-12(8-6-11)10-15-16-22(20,21)14-4-2-3-13(9-14)17(18)19/h2-10,16H,1H3/b15-10+.
What are the key properties of N-[(E)-(4-methylphenyl)methylideneamino]-3-nitrobenzenesulfonamide?
N-[(E)-(4-methylphenyl)methylideneamino]-3-nitrobenzenesulfonamide has a molecular weight of 319.34 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-methylphenyl)methylideneamino]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 110517404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).