N-(4-iodophenyl)-2-methyl-5-nitrobenzenesulfonamide

C13H11IN2O4S — CID 2920673

IUPACN-(4-iodophenyl)-2-methyl-5-nitrobenzenesulfonamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(I)cc1
InChIInChI=1S/C13H11IN2O4S/c1-9-2-7-12(16(17)18)8-13(9)21(19,20)15-11-5-3-10(14)4-6-11/h2-8,15H,1H3
InChIKeyMXCCNBVTNOJUHU-UHFFFAOYSA-N
MW418.21 g/mol
LogP3.31
Rot. Bonds4

About N-(4-iodophenyl)-2-methyl-5-nitrobenzenesulfonamide

N-(4-iodophenyl)-2-methyl-5-nitrobenzenesulfonamide (PubChem CID 2920673) has the molecular formula C13H11IN2O4S and a molecular weight of 418.21 g/mol. Its IUPAC name is N-(4-iodophenyl)-2-methyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(4-iodophenyl)-2-methyl-5-nitrobenzenesulfonamide
PubChem CID2920673
Molecular FormulaC13H11IN2O4S
Molecular Weight418.21 g/mol
Exact Mass417.95
IUPAC NameN-(4-iodophenyl)-2-methyl-5-nitrobenzenesulfonamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(I)cc1
InChIInChI=1S/C13H11IN2O4S/c1-9-2-7-12(16(17)18)8-13(9)21(19,20)15-11-5-3-10(14)4-6-11/h2-8,15H,1H3
InChIKeyMXCCNBVTNOJUHU-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-(4-fluorophenyl)-2-methyl-5-nitrobenzenesulfonamide
CID 2796540
2-methyl-5-nitro-N-[4-(phenylsulfamoyl)phenyl]benzenesulfonamide
CID 21173747
2-methyl-N-(4-methyl-3-nitrophenyl)-5-nitrobenzenesulfonamide
CID 2796554
2-methyl-5-nitro-N-[4-(thiadiazol-4-yl)phenyl]benzenesulfonamide
CID 55985268
N-(2-iodophenyl)-2-methyl-5-nitrobenzenesulfonamide
CID 2944627
N-(6-amino-3-pyridinyl)-2-methyl-5-nitrobenzenesulfonamide
CID 60792562
2-carboxy-5-[(2-methyl-5-nitrophenyl)sulfonylamino]phenolate
CID 54725190
N-(2,5-dimethylphenyl)-2-methyl-5-nitrobenzenesulfonamide
CID 7573611
2-chloro-N-(4-methylphenyl)-5-nitrobenzenesulfonamide
CID 2844050
4-chloro-2,5-dimethyl-N-(4-nitrophenyl)benzenesulfonamide
CID 22774128
N-(3-ethynylphenyl)-2-methyl-5-nitrobenzenesulfonamide
CID 16962790
2-methyl-5-nitro-N-(2-oxochromen-6-yl)benzenesulfonamide
CID 55865536

Frequently Asked Questions

What is the IUPAC name of N-(4-iodophenyl)-2-methyl-5-nitrobenzenesulfonamide?
The IUPAC name of N-(4-iodophenyl)-2-methyl-5-nitrobenzenesulfonamide (CID 2920673) is N-(4-iodophenyl)-2-methyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for N-(4-iodophenyl)-2-methyl-5-nitrobenzenesulfonamide?
The canonical SMILES for N-(4-iodophenyl)-2-methyl-5-nitrobenzenesulfonamide is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(I)cc1.
What is the InChIKey of N-(4-iodophenyl)-2-methyl-5-nitrobenzenesulfonamide?
The InChIKey is MXCCNBVTNOJUHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11IN2O4S/c1-9-2-7-12(16(17)18)8-13(9)21(19,20)15-11-5-3-10(14)4-6-11/h2-8,15H,1H3.
What are the key properties of N-(4-iodophenyl)-2-methyl-5-nitrobenzenesulfonamide?
N-(4-iodophenyl)-2-methyl-5-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-(4-iodophenyl)-2-methyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 2920673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).