3-iodo-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzenesulfonamide

C18H22IN3O3S — CID 10648664

IUPAC3-iodo-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzenesulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2cccc(I)c2)cc1N1CCN(C)CC1
InChIInChI=1S/C18H22IN3O3S/c1-21-8-10-22(11-9-21)17-13-15(6-7-18(17)25-2)20-26(23,24)16-5-3-4-14(19)12-16/h3-7,12-13,20H,8-11H2,1-2H3
InChIKeySCIAZBXOVPXAAS-UHFFFAOYSA-N
MW487.36 g/mol
LogP2.85
Rot. Bonds5

About 3-iodo-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzenesulfonamide

3-iodo-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzenesulfonamide (PubChem CID 10648664) has the molecular formula C18H22IN3O3S and a molecular weight of 487.36 g/mol. Its IUPAC name is 3-iodo-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name3-iodo-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzenesulfonamide
PubChem CID10648664
Molecular FormulaC18H22IN3O3S
Molecular Weight487.36 g/mol
Exact Mass487.04
IUPAC Name3-iodo-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzenesulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2cccc(I)c2)cc1N1CCN(C)CC1
InChIInChI=1S/C18H22IN3O3S/c1-21-8-10-22(11-9-21)17-13-15(6-7-18(17)25-2)20-26(23,24)16-5-3-4-14(19)12-16/h3-7,12-13,20H,8-11H2,1-2H3
InChIKeySCIAZBXOVPXAAS-UHFFFAOYSA-N
XLogP2.85
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.36
LogP ≤ 52.85
H-Bond Donors ≤ 51
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-(4-methylpiperazin-1-yl)phenyl]benzenesulfonamide?
The IUPAC name of 3-iodo-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzenesulfonamide (CID 10648664) is 3-iodo-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzenesulfonamide.
What is the SMILES notation for 3-iodo-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzenesulfonamide?
The canonical SMILES for 3-iodo-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzenesulfonamide is COc1ccc(NS(=O)(=O)c2cccc(I)c2)cc1N1CCN(C)CC1.
What is the InChIKey of 3-iodo-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzenesulfonamide?
The InChIKey is SCIAZBXOVPXAAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22IN3O3S/c1-21-8-10-22(11-9-21)17-13-15(6-7-18(17)25-2)20-26(23,24)16-5-3-4-14(19)12-16/h3-7,12-13,20H,8-11H2,1-2H3.
What are the key properties of 3-iodo-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzenesulfonamide?
3-iodo-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzenesulfonamide has a molecular weight of 487.36 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzenesulfonamide is sourced from PubChem (CID 10648664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).