N-[(E)-(2-iodophenyl)methylideneamino]-2-nitrobenzenesulfonamide

C13H10IN3O4S — CID 166438586

IUPACN-[(E)-(2-iodophenyl)methylideneamino]-2-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)N/N=C/c1ccccc1I
InChIInChI=1S/C13H10IN3O4S/c14-11-6-2-1-5-10(11)9-15-16-22(20,21)13-8-4-3-7-12(13)17(18)19/h1-9,16H/b15-9+
InChIKeyQKJVZMVQZZFXJQ-OQLLNIDSSA-N
MW431.21 g/mol
LogP2.51
Rot. Bonds5

About N-[(E)-(2-iodophenyl)methylideneamino]-2-nitrobenzenesulfonamide

N-[(E)-(2-iodophenyl)methylideneamino]-2-nitrobenzenesulfonamide (PubChem CID 166438586) has the molecular formula C13H10IN3O4S and a molecular weight of 431.21 g/mol. Its IUPAC name is N-[(E)-(2-iodophenyl)methylideneamino]-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-(2-iodophenyl)methylideneamino]-2-nitrobenzenesulfonamide
PubChem CID166438586
Molecular FormulaC13H10IN3O4S
Molecular Weight431.21 g/mol
Exact Mass430.94
IUPAC NameN-[(E)-(2-iodophenyl)methylideneamino]-2-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)N/N=C/c1ccccc1I
InChIInChI=1S/C13H10IN3O4S/c14-11-6-2-1-5-10(11)9-15-16-22(20,21)13-8-4-3-7-12(13)17(18)19/h1-9,16H/b15-9+
InChIKeyQKJVZMVQZZFXJQ-OQLLNIDSSA-N
XLogP2.51
TPSA101.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.21
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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

4-tert-butyl-N-[(2-nitrophenyl)methylideneamino]benzenesulfonamide
CID 1325154
N-[(2-iodophenyl)methylideneamino]-4-methylbenzenesulfonamide
CID 4113219
5-tert-butyl-2-methyl-N-[(E)-(2-nitrophenyl)methylideneamino]benzenesulfonamide
CID 110515961
N-(4-iodophenyl)-2-nitrobenzenesulfonamide
CID 1380183
4-[(2S)-butan-2-yl]-N-[(Z)-(2-nitrophenyl)methylideneamino]benzenesulfonamide
CID 27519609
1-nitro-2-(2-nitrophenyl)sulfonylsulfonylbenzene
CID 54533031
N-(2-formylphenyl)-2-nitrobenzenesulfonamide
CID 86621161
N-[(2-nitrophenyl)methylideneamino]formamide
CID 2795189
[(E)-[2-[oxido(oxo)(15N)(15N)azaniumyl]phenyl](113C)methylideneamino]urea
CID 155903854
[(2-nitrophenyl)methylideneamino](13C)urea
CID 57370038
4-fluoro-N-[(E)-(2-hydroxy-3-nitrophenyl)methylideneamino]benzenesulfonamide
CID 135455624
2-nitro-N-(2-nitrophenyl)benzenesulfonamide
CID 2827773

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2-iodophenyl)methylideneamino]-2-nitrobenzenesulfonamide?
The IUPAC name of N-[(E)-(2-iodophenyl)methylideneamino]-2-nitrobenzenesulfonamide (CID 166438586) is N-[(E)-(2-iodophenyl)methylideneamino]-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(E)-(2-iodophenyl)methylideneamino]-2-nitrobenzenesulfonamide?
The canonical SMILES for N-[(E)-(2-iodophenyl)methylideneamino]-2-nitrobenzenesulfonamide is O=[N+]([O-])c1ccccc1S(=O)(=O)N/N=C/c1ccccc1I.
What is the InChIKey of N-[(E)-(2-iodophenyl)methylideneamino]-2-nitrobenzenesulfonamide?
The InChIKey is QKJVZMVQZZFXJQ-OQLLNIDSSA-N. The full InChI is InChI=1S/C13H10IN3O4S/c14-11-6-2-1-5-10(11)9-15-16-22(20,21)13-8-4-3-7-12(13)17(18)19/h1-9,16H/b15-9+.
What are the key properties of N-[(E)-(2-iodophenyl)methylideneamino]-2-nitrobenzenesulfonamide?
N-[(E)-(2-iodophenyl)methylideneamino]-2-nitrobenzenesulfonamide has a molecular weight of 431.21 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-iodophenyl)methylideneamino]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 166438586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).