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

C21H18N4O2S — CID 172913768

IUPAC2-[[2-(4-methylphenyl)quinazolin-4-yl]amino]benzenesulfonamide
SMILESCc1ccc(-c2nc(Nc3ccccc3S(N)(=O)=O)c3ccccc3n2)cc1
InChIInChI=1S/C21H18N4O2S/c1-14-10-12-15(13-11-14)20-23-17-7-3-2-6-16(17)21(25-20)24-18-8-4-5-9-19(18)28(22,26)27/h2-13H,1H3,(H2,22,26,27)(H,23,24,25)
InChIKeyJWLMDDQBEMMHMY-UHFFFAOYSA-N
MW390.47 g/mol
LogP4.00
Rot. Bonds4

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

2-[[2-(4-methylphenyl)quinazolin-4-yl]amino]benzenesulfonamide (PubChem CID 172913768) has the molecular formula C21H18N4O2S and a molecular weight of 390.47 g/mol. Its IUPAC name is 2-[[2-(4-methylphenyl)quinazolin-4-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name2-[[2-(4-methylphenyl)quinazolin-4-yl]amino]benzenesulfonamide
PubChem CID172913768
Molecular FormulaC21H18N4O2S
Molecular Weight390.47 g/mol
Exact Mass390.12
IUPAC Name2-[[2-(4-methylphenyl)quinazolin-4-yl]amino]benzenesulfonamide
SMILESCc1ccc(-c2nc(Nc3ccccc3S(N)(=O)=O)c3ccccc3n2)cc1
InChIInChI=1S/C21H18N4O2S/c1-14-10-12-15(13-11-14)20-23-17-7-3-2-6-16(17)21(25-20)24-18-8-4-5-9-19(18)28(22,26)27/h2-13H,1H3,(H2,22,26,27)(H,23,24,25)
InChIKeyJWLMDDQBEMMHMY-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 2-[[2-(4-methylphenyl)quinazolin-4-yl]amino]benzenesulfonamide?
The IUPAC name of 2-[[2-(4-methylphenyl)quinazolin-4-yl]amino]benzenesulfonamide (CID 172913768) is 2-[[2-(4-methylphenyl)quinazolin-4-yl]amino]benzenesulfonamide.
What is the SMILES notation for 2-[[2-(4-methylphenyl)quinazolin-4-yl]amino]benzenesulfonamide?
The canonical SMILES for 2-[[2-(4-methylphenyl)quinazolin-4-yl]amino]benzenesulfonamide is Cc1ccc(-c2nc(Nc3ccccc3S(N)(=O)=O)c3ccccc3n2)cc1.
What is the InChIKey of 2-[[2-(4-methylphenyl)quinazolin-4-yl]amino]benzenesulfonamide?
The InChIKey is JWLMDDQBEMMHMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O2S/c1-14-10-12-15(13-11-14)20-23-17-7-3-2-6-16(17)21(25-20)24-18-8-4-5-9-19(18)28(22,26)27/h2-13H,1H3,(H2,22,26,27)(H,23,24,25).
What are the key properties of 2-[[2-(4-methylphenyl)quinazolin-4-yl]amino]benzenesulfonamide?
2-[[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 2-[[2-(4-methylphenyl)quinazolin-4-yl]amino]benzenesulfonamide is sourced from PubChem (CID 172913768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).