3-[[2-(4-methylphenyl)quinazolin-4-yl]amino]benzenesulfonamide

C21H18N4O2S — CID 172913760

IUPAC3-[[2-(4-methylphenyl)quinazolin-4-yl]amino]benzenesulfonamide
SMILESCc1ccc(-c2nc(Nc3cccc(S(N)(=O)=O)c3)c3ccccc3n2)cc1
InChIInChI=1S/C21H18N4O2S/c1-14-9-11-15(12-10-14)20-24-19-8-3-2-7-18(19)21(25-20)23-16-5-4-6-17(13-16)28(22,26)27/h2-13H,1H3,(H2,22,26,27)(H,23,24,25)
InChIKeyCLWMODPEDIJLHF-UHFFFAOYSA-N
MW390.47 g/mol
LogP4.00
Rot. Bonds4

About 3-[[2-(4-methylphenyl)quinazolin-4-yl]amino]benzenesulfonamide

3-[[2-(4-methylphenyl)quinazolin-4-yl]amino]benzenesulfonamide (PubChem CID 172913760) has the molecular formula C21H18N4O2S and a molecular weight of 390.47 g/mol. Its IUPAC name is 3-[[2-(4-methylphenyl)quinazolin-4-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name3-[[2-(4-methylphenyl)quinazolin-4-yl]amino]benzenesulfonamide
PubChem CID172913760
Molecular FormulaC21H18N4O2S
Molecular Weight390.47 g/mol
Exact Mass390.12
IUPAC Name3-[[2-(4-methylphenyl)quinazolin-4-yl]amino]benzenesulfonamide
SMILESCc1ccc(-c2nc(Nc3cccc(S(N)(=O)=O)c3)c3ccccc3n2)cc1
InChIInChI=1S/C21H18N4O2S/c1-14-9-11-15(12-10-14)20-24-19-8-3-2-7-18(19)21(25-20)23-16-5-4-6-17(13-16)28(22,26)27/h2-13H,1H3,(H2,22,26,27)(H,23,24,25)
InChIKeyCLWMODPEDIJLHF-UHFFFAOYSA-N
XLogP4.00
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-methylphenyl)quinazolin-4-yl]amino]benzenesulfonamide?
The IUPAC name of 3-[[2-(4-methylphenyl)quinazolin-4-yl]amino]benzenesulfonamide (CID 172913760) is 3-[[2-(4-methylphenyl)quinazolin-4-yl]amino]benzenesulfonamide.
What is the SMILES notation for 3-[[2-(4-methylphenyl)quinazolin-4-yl]amino]benzenesulfonamide?
The canonical SMILES for 3-[[2-(4-methylphenyl)quinazolin-4-yl]amino]benzenesulfonamide is Cc1ccc(-c2nc(Nc3cccc(S(N)(=O)=O)c3)c3ccccc3n2)cc1.
What is the InChIKey of 3-[[2-(4-methylphenyl)quinazolin-4-yl]amino]benzenesulfonamide?
The InChIKey is CLWMODPEDIJLHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O2S/c1-14-9-11-15(12-10-14)20-24-19-8-3-2-7-18(19)21(25-20)23-16-5-4-6-17(13-16)28(22,26)27/h2-13H,1H3,(H2,22,26,27)(H,23,24,25).
What are the key properties of 3-[[2-(4-methylphenyl)quinazolin-4-yl]amino]benzenesulfonamide?
3-[[2-(4-methylphenyl)quinazolin-4-yl]amino]benzenesulfonamide has a molecular weight of 390.47 g/mol, XLogP of 4.00, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-methylphenyl)quinazolin-4-yl]amino]benzenesulfonamide is sourced from PubChem (CID 172913760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).