N-(2-iodophenyl)-4-methyl-3-nitrobenzenesulfonamide

C13H11IN2O4S — CID 563423

IUPACN-(2-iodophenyl)-4-methyl-3-nitrobenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccccc2I)cc1[N+](=O)[O-]
InChIInChI=1S/C13H11IN2O4S/c1-9-6-7-10(8-13(9)16(17)18)21(19,20)15-12-5-3-2-4-11(12)14/h2-8,15H,1H3
InChIKeyOPAYZYSFVKQBHX-UHFFFAOYSA-N
MW418.21 g/mol
LogP3.31
Rot. Bonds4

About N-(2-iodophenyl)-4-methyl-3-nitrobenzenesulfonamide

N-(2-iodophenyl)-4-methyl-3-nitrobenzenesulfonamide (PubChem CID 563423) has the molecular formula C13H11IN2O4S and a molecular weight of 418.21 g/mol. Its IUPAC name is N-(2-iodophenyl)-4-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(2-iodophenyl)-4-methyl-3-nitrobenzenesulfonamide
PubChem CID563423
Molecular FormulaC13H11IN2O4S
Molecular Weight418.21 g/mol
Exact Mass417.95
IUPAC NameN-(2-iodophenyl)-4-methyl-3-nitrobenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccccc2I)cc1[N+](=O)[O-]
InChIInChI=1S/C13H11IN2O4S/c1-9-6-7-10(8-13(9)16(17)18)21(19,20)15-12-5-3-2-4-11(12)14/h2-8,15H,1H3
InChIKeyOPAYZYSFVKQBHX-UHFFFAOYSA-N
XLogP3.31
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.21
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

N-(2-chloro-3-nitrophenyl)-4-methyl-3-nitrobenzenesulfonamide
CID 87933653
N-(2,3-dichlorophenyl)-4-methyl-3-nitrobenzenesulfonamide
CID 3322444
N-(2-iodophenyl)-2-methyl-5-nitrobenzenesulfonamide
CID 2944627
4-cyano-N-(2-iodophenyl)-3-methylbenzenesulfonamide
CID 106831745
4-chloro-N-(2-methylphenyl)-3-nitrobenzenesulfonamide
CID 7593889
2-methyl-3-[(4-methyl-3-nitrophenyl)sulfonylamino]benzamide
CID 39846212
4-methyl-3-nitro-N-[2-(2-oxopyrrolidin-1-yl)phenyl]benzenesulfonamide
CID 25358999
N-(2-iodophenyl)-3-methylbenzenesulfonamide
CID 47104358
4-methyl-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 2836744
N-(4-bromo-2-fluorophenyl)-4-methyl-3-nitrobenzenesulfonamide
CID 4824317
2-[[4-[(4-methyl-3-nitrophenyl)sulfonylamino]benzoyl]amino]benzamide
CID 55439570
3,4-dimethyl-N-(4-methyl-3-nitrophenyl)benzenesulfonamide
CID 22775051

Frequently Asked Questions

What is the IUPAC name of N-(2-iodophenyl)-4-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of N-(2-iodophenyl)-4-methyl-3-nitrobenzenesulfonamide (CID 563423) is N-(2-iodophenyl)-4-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-(2-iodophenyl)-4-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for N-(2-iodophenyl)-4-methyl-3-nitrobenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2ccccc2I)cc1[N+](=O)[O-].
What is the InChIKey of N-(2-iodophenyl)-4-methyl-3-nitrobenzenesulfonamide?
The InChIKey is OPAYZYSFVKQBHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11IN2O4S/c1-9-6-7-10(8-13(9)16(17)18)21(19,20)15-12-5-3-2-4-11(12)14/h2-8,15H,1H3.
What are the key properties of N-(2-iodophenyl)-4-methyl-3-nitrobenzenesulfonamide?
N-(2-iodophenyl)-4-methyl-3-nitrobenzenesulfonamide has a molecular weight of 418.21 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-iodophenyl)-4-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 563423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).