5-iodo-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-2-methylbenzenesulfonamide

C19H24IN3O3S — CID 10505579

IUPAC5-iodo-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-2-methylbenzenesulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2cc(I)ccc2C)cc1N1CCN(C)CC1
InChIInChI=1S/C19H24IN3O3S/c1-14-4-5-15(20)12-19(14)27(24,25)21-16-6-7-18(26-3)17(13-16)23-10-8-22(2)9-11-23/h4-7,12-13,21H,8-11H2,1-3H3
InChIKeyLVFWTBJPVUYJFU-UHFFFAOYSA-N
MW501.39 g/mol
LogP3.16
Rot. Bonds5

About 5-iodo-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-2-methylbenzenesulfonamide

5-iodo-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-2-methylbenzenesulfonamide (PubChem CID 10505579) has the molecular formula C19H24IN3O3S and a molecular weight of 501.39 g/mol. Its IUPAC name is 5-iodo-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-iodo-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-2-methylbenzenesulfonamide
PubChem CID10505579
Molecular FormulaC19H24IN3O3S
Molecular Weight501.39 g/mol
Exact Mass501.06
IUPAC Name5-iodo-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-2-methylbenzenesulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2cc(I)ccc2C)cc1N1CCN(C)CC1
InChIInChI=1S/C19H24IN3O3S/c1-14-4-5-15(20)12-19(14)27(24,25)21-16-6-7-18(26-3)17(13-16)23-10-8-22(2)9-11-23/h4-7,12-13,21H,8-11H2,1-3H3
InChIKeyLVFWTBJPVUYJFU-UHFFFAOYSA-N
XLogP3.16
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.39
LogP ≤ 53.16
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 5-iodo-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-2-methylbenzenesulfonamide?
The IUPAC name of 5-iodo-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-2-methylbenzenesulfonamide (CID 10505579) is 5-iodo-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-iodo-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-2-methylbenzenesulfonamide?
The canonical SMILES for 5-iodo-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-2-methylbenzenesulfonamide is COc1ccc(NS(=O)(=O)c2cc(I)ccc2C)cc1N1CCN(C)CC1.
What is the InChIKey of 5-iodo-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-2-methylbenzenesulfonamide?
The InChIKey is LVFWTBJPVUYJFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24IN3O3S/c1-14-4-5-15(20)12-19(14)27(24,25)21-16-6-7-18(26-3)17(13-16)23-10-8-22(2)9-11-23/h4-7,12-13,21H,8-11H2,1-3H3.
What are the key properties of 5-iodo-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-2-methylbenzenesulfonamide?
5-iodo-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-2-methylbenzenesulfonamide has a molecular weight of 501.39 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 10505579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).