2-[2-(benzenesulfonyl)-4-methoxyphenyl]-3H-quinazolin-4-one

C21H16N2O4S — CID 168551606

IUPAC2-[2-(benzenesulfonyl)-4-methoxyphenyl]-3H-quinazolin-4-one
SMILESCOc1ccc(-c2nc3ccccc3c(=O)[nH]2)c(S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C21H16N2O4S/c1-27-14-11-12-17(19(13-14)28(25,26)15-7-3-2-4-8-15)20-22-18-10-6-5-9-16(18)21(24)23-20/h2-13H,1H3,(H,22,23,24)
InChIKeyDIGILFCDMJQGDN-UHFFFAOYSA-N
MW392.44 g/mol
LogP3.43
Rot. Bonds4

About 2-[2-(benzenesulfonyl)-4-methoxyphenyl]-3H-quinazolin-4-one

2-[2-(benzenesulfonyl)-4-methoxyphenyl]-3H-quinazolin-4-one (PubChem CID 168551606) has the molecular formula C21H16N2O4S and a molecular weight of 392.44 g/mol. Its IUPAC name is 2-[2-(benzenesulfonyl)-4-methoxyphenyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[2-(benzenesulfonyl)-4-methoxyphenyl]-3H-quinazolin-4-one
PubChem CID168551606
Molecular FormulaC21H16N2O4S
Molecular Weight392.44 g/mol
Exact Mass392.08
IUPAC Name2-[2-(benzenesulfonyl)-4-methoxyphenyl]-3H-quinazolin-4-one
SMILESCOc1ccc(-c2nc3ccccc3c(=O)[nH]2)c(S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C21H16N2O4S/c1-27-14-11-12-17(19(13-14)28(25,26)15-7-3-2-4-8-15)20-22-18-10-6-5-9-16(18)21(24)23-20/h2-13H,1H3,(H,22,23,24)
InChIKeyDIGILFCDMJQGDN-UHFFFAOYSA-N
XLogP3.43
TPSA89.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[2-(benzenesulfonyl)-4-methoxyphenyl]-3H-quinazolin-4-one with MolForge

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

Launch Full Analysis

Related Compounds

2-[2-(3-methoxyphenyl)phenyl]-3H-quinazolin-4-one
CID 168551424
2-(3-methoxyphenyl)-3H-quinazolin-4-one
CID 135486399
2-(2-hydroxy-5-methoxy-3-methylphenyl)-3H-quinazolin-4-one
CID 168551472
2-[2-(3-methoxyphenyl)sulfanylphenyl]-3H-quinazolin-4-one
CID 168553348
2-(2,6-difluoro-4-methoxyphenyl)-3H-quinazolin-4-one
CID 168550827
2-(2-fluoro-4-methylsulfonylphenyl)-3H-quinazolin-4-one
CID 168553310
2-[2-[(3-methoxyphenyl)methoxy]phenyl]-3H-quinazolin-4-one
CID 168551873
2-(4-oxo-3H-quinazolin-2-yl)-3H-quinazolin-4-one
CID 135465251
2-(3-fluoro-5-methoxyphenyl)-3H-quinazolin-4-one
CID 168550809
2-(4-methylsulfonyl-2-nitrophenyl)-3H-quinazolin-4-one
CID 168553037
2-(2-hydroxy-5-methoxy-4-methylphenyl)-3H-quinazolin-4-one
CID 168551471
7-methoxy-2-(4-methoxyphenyl)-3H-quinazolin-4-one
CID 136593380

Frequently Asked Questions

What is the IUPAC name of 2-[2-(benzenesulfonyl)-4-methoxyphenyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[2-(benzenesulfonyl)-4-methoxyphenyl]-3H-quinazolin-4-one (CID 168551606) is 2-[2-(benzenesulfonyl)-4-methoxyphenyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[2-(benzenesulfonyl)-4-methoxyphenyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[2-(benzenesulfonyl)-4-methoxyphenyl]-3H-quinazolin-4-one is COc1ccc(-c2nc3ccccc3c(=O)[nH]2)c(S(=O)(=O)c2ccccc2)c1.
What is the InChIKey of 2-[2-(benzenesulfonyl)-4-methoxyphenyl]-3H-quinazolin-4-one?
The InChIKey is DIGILFCDMJQGDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O4S/c1-27-14-11-12-17(19(13-14)28(25,26)15-7-3-2-4-8-15)20-22-18-10-6-5-9-16(18)21(24)23-20/h2-13H,1H3,(H,22,23,24).
What are the key properties of 2-[2-(benzenesulfonyl)-4-methoxyphenyl]-3H-quinazolin-4-one?
2-[2-(benzenesulfonyl)-4-methoxyphenyl]-3H-quinazolin-4-one has a molecular weight of 392.44 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(benzenesulfonyl)-4-methoxyphenyl]-3H-quinazolin-4-one is sourced from PubChem (CID 168551606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).