3-iodo-N-(4-methoxy-3-piperazin-1-ylphenyl)benzenesulfonamide

C17H20IN3O3S — CID 18180191

IUPAC3-iodo-N-(4-methoxy-3-piperazin-1-ylphenyl)benzenesulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2cccc(I)c2)cc1N1CCNCC1
InChIInChI=1S/C17H20IN3O3S/c1-24-17-6-5-14(12-16(17)21-9-7-19-8-10-21)20-25(22,23)15-4-2-3-13(18)11-15/h2-6,11-12,19-20H,7-10H2,1H3
InChIKeyRAVLHYAEBDDJHM-UHFFFAOYSA-N
MW473.34 g/mol
LogP2.51
Rot. Bonds5

About 3-iodo-N-(4-methoxy-3-piperazin-1-ylphenyl)benzenesulfonamide

3-iodo-N-(4-methoxy-3-piperazin-1-ylphenyl)benzenesulfonamide (PubChem CID 18180191) has the molecular formula C17H20IN3O3S and a molecular weight of 473.34 g/mol. Its IUPAC name is 3-iodo-N-(4-methoxy-3-piperazin-1-ylphenyl)benzenesulfonamide.

Molecular Properties

Compound Name3-iodo-N-(4-methoxy-3-piperazin-1-ylphenyl)benzenesulfonamide
PubChem CID18180191
Molecular FormulaC17H20IN3O3S
Molecular Weight473.34 g/mol
Exact Mass473.03
IUPAC Name3-iodo-N-(4-methoxy-3-piperazin-1-ylphenyl)benzenesulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2cccc(I)c2)cc1N1CCNCC1
InChIInChI=1S/C17H20IN3O3S/c1-24-17-6-5-14(12-16(17)21-9-7-19-8-10-21)20-25(22,23)15-4-2-3-13(18)11-15/h2-6,11-12,19-20H,7-10H2,1H3
InChIKeyRAVLHYAEBDDJHM-UHFFFAOYSA-N
XLogP2.51
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.34
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-iodo-N-(4-methoxy-3-piperazin-1-ylphenyl)benzenesulfonamide?
The IUPAC name of 3-iodo-N-(4-methoxy-3-piperazin-1-ylphenyl)benzenesulfonamide (CID 18180191) is 3-iodo-N-(4-methoxy-3-piperazin-1-ylphenyl)benzenesulfonamide.
What is the SMILES notation for 3-iodo-N-(4-methoxy-3-piperazin-1-ylphenyl)benzenesulfonamide?
The canonical SMILES for 3-iodo-N-(4-methoxy-3-piperazin-1-ylphenyl)benzenesulfonamide is COc1ccc(NS(=O)(=O)c2cccc(I)c2)cc1N1CCNCC1.
What is the InChIKey of 3-iodo-N-(4-methoxy-3-piperazin-1-ylphenyl)benzenesulfonamide?
The InChIKey is RAVLHYAEBDDJHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20IN3O3S/c1-24-17-6-5-14(12-16(17)21-9-7-19-8-10-21)20-25(22,23)15-4-2-3-13(18)11-15/h2-6,11-12,19-20H,7-10H2,1H3.
What are the key properties of 3-iodo-N-(4-methoxy-3-piperazin-1-ylphenyl)benzenesulfonamide?
3-iodo-N-(4-methoxy-3-piperazin-1-ylphenyl)benzenesulfonamide has a molecular weight of 473.34 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-N-(4-methoxy-3-piperazin-1-ylphenyl)benzenesulfonamide is sourced from PubChem (CID 18180191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).