2-[[6-iodo-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]amino]-N-phenylethanesulfonamide

C21H25IN6O2S — CID 45379922

IUPAC2-[[6-iodo-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]amino]-N-phenylethanesulfonamide
SMILESCN1CCN(c2nc(NCCS(=O)(=O)Nc3ccccc3)c3cc(I)ccc3n2)CC1
InChIInChI=1S/C21H25IN6O2S/c1-27-10-12-28(13-11-27)21-24-19-8-7-16(22)15-18(19)20(25-21)23-9-14-31(29,30)26-17-5-3-2-4-6-17/h2-8,15,26H,9-14H2,1H3,(H,23,24,25)
InChIKeyWZOKLBSIICZOIU-UHFFFAOYSA-N
MW552.44 g/mol
LogP2.84
Rot. Bonds7

About 2-[[6-iodo-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]amino]-N-phenylethanesulfonamide

2-[[6-iodo-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]amino]-N-phenylethanesulfonamide (PubChem CID 45379922) has the molecular formula C21H25IN6O2S and a molecular weight of 552.44 g/mol. Its IUPAC name is 2-[[6-iodo-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]amino]-N-phenylethanesulfonamide.

Molecular Properties

Compound Name2-[[6-iodo-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]amino]-N-phenylethanesulfonamide
PubChem CID45379922
Molecular FormulaC21H25IN6O2S
Molecular Weight552.44 g/mol
Exact Mass552.08
IUPAC Name2-[[6-iodo-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]amino]-N-phenylethanesulfonamide
SMILESCN1CCN(c2nc(NCCS(=O)(=O)Nc3ccccc3)c3cc(I)ccc3n2)CC1
InChIInChI=1S/C21H25IN6O2S/c1-27-10-12-28(13-11-27)21-24-19-8-7-16(22)15-18(19)20(25-21)23-9-14-31(29,30)26-17-5-3-2-4-6-17/h2-8,15,26H,9-14H2,1H3,(H,23,24,25)
InChIKeyWZOKLBSIICZOIU-UHFFFAOYSA-N
XLogP2.84
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.44
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[6-iodo-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]amino]-N-phenylethanesulfonamide 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 2-[[6-iodo-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]amino]-N-phenylethanesulfonamide?
The IUPAC name of 2-[[6-iodo-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]amino]-N-phenylethanesulfonamide (CID 45379922) is 2-[[6-iodo-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]amino]-N-phenylethanesulfonamide.
What is the SMILES notation for 2-[[6-iodo-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]amino]-N-phenylethanesulfonamide?
The canonical SMILES for 2-[[6-iodo-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]amino]-N-phenylethanesulfonamide is CN1CCN(c2nc(NCCS(=O)(=O)Nc3ccccc3)c3cc(I)ccc3n2)CC1.
What is the InChIKey of 2-[[6-iodo-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]amino]-N-phenylethanesulfonamide?
The InChIKey is WZOKLBSIICZOIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25IN6O2S/c1-27-10-12-28(13-11-27)21-24-19-8-7-16(22)15-18(19)20(25-21)23-9-14-31(29,30)26-17-5-3-2-4-6-17/h2-8,15,26H,9-14H2,1H3,(H,23,24,25).
What are the key properties of 2-[[6-iodo-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]amino]-N-phenylethanesulfonamide?
2-[[6-iodo-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]amino]-N-phenylethanesulfonamide has a molecular weight of 552.44 g/mol, XLogP of 2.84, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-iodo-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]amino]-N-phenylethanesulfonamide is sourced from PubChem (CID 45379922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).