N-[2-(diethylamino)ethyl]-5-iodo-2-methoxy-4-[(4-methylphenyl)sulfonylamino]benzamide

C21H28IN3O4S — CID 16748587

IUPACN-[2-(diethylamino)ethyl]-5-iodo-2-methoxy-4-[(4-methylphenyl)sulfonylamino]benzamide
SMILESCCN(CC)CCNC(=O)c1cc(I)c(NS(=O)(=O)c2ccc(C)cc2)cc1OC
InChIInChI=1S/C21H28IN3O4S/c1-5-25(6-2)12-11-23-21(26)17-13-18(22)19(14-20(17)29-4)24-30(27,28)16-9-7-15(3)8-10-16/h7-10,13-14,24H,5-6,11-12H2,1-4H3,(H,23,26)
InChIKeyYDYHXSBVPGUQKO-UHFFFAOYSA-N
MW545.44 g/mol
LogP3.48
Rot. Bonds10

About N-[2-(diethylamino)ethyl]-5-iodo-2-methoxy-4-[(4-methylphenyl)sulfonylamino]benzamide

N-[2-(diethylamino)ethyl]-5-iodo-2-methoxy-4-[(4-methylphenyl)sulfonylamino]benzamide (PubChem CID 16748587) has the molecular formula C21H28IN3O4S and a molecular weight of 545.44 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-5-iodo-2-methoxy-4-[(4-methylphenyl)sulfonylamino]benzamide.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-5-iodo-2-methoxy-4-[(4-methylphenyl)sulfonylamino]benzamide
PubChem CID16748587
Molecular FormulaC21H28IN3O4S
Molecular Weight545.44 g/mol
Exact Mass545.08
IUPAC NameN-[2-(diethylamino)ethyl]-5-iodo-2-methoxy-4-[(4-methylphenyl)sulfonylamino]benzamide
SMILESCCN(CC)CCNC(=O)c1cc(I)c(NS(=O)(=O)c2ccc(C)cc2)cc1OC
InChIInChI=1S/C21H28IN3O4S/c1-5-25(6-2)12-11-23-21(26)17-13-18(22)19(14-20(17)29-4)24-30(27,28)16-9-7-15(3)8-10-16/h7-10,13-14,24H,5-6,11-12H2,1-4H3,(H,23,26)
InChIKeyYDYHXSBVPGUQKO-UHFFFAOYSA-N
XLogP3.48
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.44
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[2-(diethylamino)ethyl]-5-iodo-2-methoxy-4-[(4-methylphenyl)sulfonylamino]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-5-iodo-2-methoxy-4-[(4-methylphenyl)sulfonylamino]benzamide?
The IUPAC name of N-[2-(diethylamino)ethyl]-5-iodo-2-methoxy-4-[(4-methylphenyl)sulfonylamino]benzamide (CID 16748587) is N-[2-(diethylamino)ethyl]-5-iodo-2-methoxy-4-[(4-methylphenyl)sulfonylamino]benzamide.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-5-iodo-2-methoxy-4-[(4-methylphenyl)sulfonylamino]benzamide?
The canonical SMILES for N-[2-(diethylamino)ethyl]-5-iodo-2-methoxy-4-[(4-methylphenyl)sulfonylamino]benzamide is CCN(CC)CCNC(=O)c1cc(I)c(NS(=O)(=O)c2ccc(C)cc2)cc1OC.
What is the InChIKey of N-[2-(diethylamino)ethyl]-5-iodo-2-methoxy-4-[(4-methylphenyl)sulfonylamino]benzamide?
The InChIKey is YDYHXSBVPGUQKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28IN3O4S/c1-5-25(6-2)12-11-23-21(26)17-13-18(22)19(14-20(17)29-4)24-30(27,28)16-9-7-15(3)8-10-16/h7-10,13-14,24H,5-6,11-12H2,1-4H3,(H,23,26).
What are the key properties of N-[2-(diethylamino)ethyl]-5-iodo-2-methoxy-4-[(4-methylphenyl)sulfonylamino]benzamide?
N-[2-(diethylamino)ethyl]-5-iodo-2-methoxy-4-[(4-methylphenyl)sulfonylamino]benzamide has a molecular weight of 545.44 g/mol, XLogP of 3.48, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-5-iodo-2-methoxy-4-[(4-methylphenyl)sulfonylamino]benzamide is sourced from PubChem (CID 16748587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).