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'}

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Related Compounds

N2,N4-Dibenzylquinazoline-2,4-diamine
CID 676352
4-Phenyl-2-(piperazin-1-yl)quinazoline
CID 3763388
N-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]-N'-(4-nitrophenyl)ethane-1,2-diamine
CID 2955894
4-(4-Methyl-1-piperazinyl)-2-phenylquinazoline
CID 454717
4-N-benzyl-2-N-phenylquinazoline-2,4-diamine
CID 805487
N-[4-[4-[4-(cyclopentylamino)quinazolin-2-yl]piperazin-1-yl]sulfonylphenyl]acetamide
CID 2933833
4-[4-(2,5-Difluorophenyl)sulfonylpiperazin-1-yl]quinazoline
CID 9207874
2-(4-Methylpiperazin-1-yl)quinazolin-4-amine
CID 1403136
N,N-Dimethyl-C-[4-(4-phenylamino-quinazolin-2-ylamino)-phenyl]-methanesulfonamide
CID 44271542
N*2*-(4-Ethanesulfonylmethyl-phenyl)-N*4*-phenyl-quinazoline-2,4-diamine
CID 44271559
4-amino-6-[[(1S)-1-[6-fluoro-4-(2-methylsulfonylethylamino)-3-phenylquinolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 49872925
N-[4-[8-ethyl-2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]quinazolin-6-yl]-2-fluorophenyl]-1-phenylmethanesulfonamide
CID 155391406

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).