N-[2-(4-iodophenoxy)-4-nitrophenyl]methanesulfonamide

C13H11IN2O5S — CID 122390407

IUPACN-[2-(4-iodophenoxy)-4-nitrophenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccc(I)cc1
InChIInChI=1S/C13H11IN2O5S/c1-22(19,20)15-12-7-4-10(16(17)18)8-13(12)21-11-5-2-9(14)3-6-11/h2-8,15H,1H3
InChIKeyZWLWGYXTOAVBOO-UHFFFAOYSA-N
MW434.21 g/mol
LogP3.36
Rot. Bonds5

About N-[2-(4-iodophenoxy)-4-nitrophenyl]methanesulfonamide

N-[2-(4-iodophenoxy)-4-nitrophenyl]methanesulfonamide (PubChem CID 122390407) has the molecular formula C13H11IN2O5S and a molecular weight of 434.21 g/mol. Its IUPAC name is N-[2-(4-iodophenoxy)-4-nitrophenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-(4-iodophenoxy)-4-nitrophenyl]methanesulfonamide
PubChem CID122390407
Molecular FormulaC13H11IN2O5S
Molecular Weight434.21 g/mol
Exact Mass433.94
IUPAC NameN-[2-(4-iodophenoxy)-4-nitrophenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccc(I)cc1
InChIInChI=1S/C13H11IN2O5S/c1-22(19,20)15-12-7-4-10(16(17)18)8-13(12)21-11-5-2-9(14)3-6-11/h2-8,15H,1H3
InChIKeyZWLWGYXTOAVBOO-UHFFFAOYSA-N
XLogP3.36
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.21
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-iodophenoxy)-4-nitrophenyl]methanesulfonamide?
The IUPAC name of N-[2-(4-iodophenoxy)-4-nitrophenyl]methanesulfonamide (CID 122390407) is N-[2-(4-iodophenoxy)-4-nitrophenyl]methanesulfonamide.
What is the SMILES notation for N-[2-(4-iodophenoxy)-4-nitrophenyl]methanesulfonamide?
The canonical SMILES for N-[2-(4-iodophenoxy)-4-nitrophenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccc(I)cc1.
What is the InChIKey of N-[2-(4-iodophenoxy)-4-nitrophenyl]methanesulfonamide?
The InChIKey is ZWLWGYXTOAVBOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11IN2O5S/c1-22(19,20)15-12-7-4-10(16(17)18)8-13(12)21-11-5-2-9(14)3-6-11/h2-8,15H,1H3.
What are the key properties of N-[2-(4-iodophenoxy)-4-nitrophenyl]methanesulfonamide?
N-[2-(4-iodophenoxy)-4-nitrophenyl]methanesulfonamide has a molecular weight of 434.21 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-iodophenoxy)-4-nitrophenyl]methanesulfonamide is sourced from PubChem (CID 122390407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).