6-(benzenesulfonyl)-8-methyl-4-oxo-2-phenyl-5,6,7,8-tetrahydroquinazoline-3-carboxylic acid

C22H20N2O5S — CID 69347408

IUPAC6-(benzenesulfonyl)-8-methyl-4-oxo-2-phenyl-5,6,7,8-tetrahydroquinazoline-3-carboxylic acid
SMILESCC1CC(S(=O)(=O)c2ccccc2)Cc2c1nc(-c1ccccc1)n(C(=O)O)c2=O
InChIInChI=1S/C22H20N2O5S/c1-14-12-17(30(28,29)16-10-6-3-7-11-16)13-18-19(14)23-20(15-8-4-2-5-9-15)24(21(18)25)22(26)27/h2-11,14,17H,12-13H2,1H3,(H,26,27)
InChIKeyZWYUNXHKFWGGTJ-UHFFFAOYSA-N
MW424.48 g/mol
LogP3.33
Rot. Bonds3

About 6-(benzenesulfonyl)-8-methyl-4-oxo-2-phenyl-5,6,7,8-tetrahydroquinazoline-3-carboxylic acid

6-(benzenesulfonyl)-8-methyl-4-oxo-2-phenyl-5,6,7,8-tetrahydroquinazoline-3-carboxylic acid (PubChem CID 69347408) has the molecular formula C22H20N2O5S and a molecular weight of 424.48 g/mol. Its IUPAC name is 6-(benzenesulfonyl)-8-methyl-4-oxo-2-phenyl-5,6,7,8-tetrahydroquinazoline-3-carboxylic acid.

Molecular Properties

Compound Name6-(benzenesulfonyl)-8-methyl-4-oxo-2-phenyl-5,6,7,8-tetrahydroquinazoline-3-carboxylic acid
PubChem CID69347408
Molecular FormulaC22H20N2O5S
Molecular Weight424.48 g/mol
Exact Mass424.11
IUPAC Name6-(benzenesulfonyl)-8-methyl-4-oxo-2-phenyl-5,6,7,8-tetrahydroquinazoline-3-carboxylic acid
SMILESCC1CC(S(=O)(=O)c2ccccc2)Cc2c1nc(-c1ccccc1)n(C(=O)O)c2=O
InChIInChI=1S/C22H20N2O5S/c1-14-12-17(30(28,29)16-10-6-3-7-11-16)13-18-19(14)23-20(15-8-4-2-5-9-15)24(21(18)25)22(26)27/h2-11,14,17H,12-13H2,1H3,(H,26,27)
InChIKeyZWYUNXHKFWGGTJ-UHFFFAOYSA-N
XLogP3.33
TPSA106.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-(benzenesulfonyl)-8-methyl-4-oxo-2-phenyl-5,6,7,8-tetrahydroquinazoline-3-carboxylic acid with MolForge

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Related Compounds

6-(benzenesulfonyl)-2-(2-fluorophenyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 135475924
tert-butyl 4-oxo-2-phenyl-6-(phenylsulfonyl)-5,6,7,8-tetrahydro-3H-quinazoline-3-carboxylate
CID 11719664
6-(Benzenesulfonyl)-6-methyl-2-phenyl-3,5,7,8-tetrahydroquinazolin-4-one
CID 135399715
6-(benzenesulfonyl)-2-phenyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 135414422
6-(Benzenesulfonyl)-6-ethyl-2-phenyl-3,5,7,8-tetrahydroquinazolin-4-one
CID 135508089
(6R,7R)-7-methyl-6-(4-methylphenyl)sulfonyl-2-phenyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 135414447
6-(benzenesulfonyl)-2-(2-phenylphenyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 135468086
Tert-butyl 6-(benzenesulfonyl)-8-methyl-4-oxo-2-phenyl-5,6,7,8-tetrahydroquinazoline-3-carboxylate
CID 58016074
3-(Benzenesulfonyl)-2-phenyl-5,6,7,8-tetrahydroquinazolin-4-one
CID 66883453
3-(Benzenesulfonyl)-6-methyl-2-phenyl-5,6,7,8-tetrahydroquinazolin-4-one
CID 66884646
3-(Benzenesulfonyl)-6-ethyl-2-phenyl-5,6,7,8-tetrahydroquinazolin-4-one
CID 66884984
6-(benzenesulfonyl)-7-methyl-2-phenyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 135407923

Frequently Asked Questions

What is the IUPAC name of 6-(benzenesulfonyl)-8-methyl-4-oxo-2-phenyl-5,6,7,8-tetrahydroquinazoline-3-carboxylic acid?
The IUPAC name of 6-(benzenesulfonyl)-8-methyl-4-oxo-2-phenyl-5,6,7,8-tetrahydroquinazoline-3-carboxylic acid (CID 69347408) is 6-(benzenesulfonyl)-8-methyl-4-oxo-2-phenyl-5,6,7,8-tetrahydroquinazoline-3-carboxylic acid.
What is the SMILES notation for 6-(benzenesulfonyl)-8-methyl-4-oxo-2-phenyl-5,6,7,8-tetrahydroquinazoline-3-carboxylic acid?
The canonical SMILES for 6-(benzenesulfonyl)-8-methyl-4-oxo-2-phenyl-5,6,7,8-tetrahydroquinazoline-3-carboxylic acid is CC1CC(S(=O)(=O)c2ccccc2)Cc2c1nc(-c1ccccc1)n(C(=O)O)c2=O.
What is the InChIKey of 6-(benzenesulfonyl)-8-methyl-4-oxo-2-phenyl-5,6,7,8-tetrahydroquinazoline-3-carboxylic acid?
The InChIKey is ZWYUNXHKFWGGTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O5S/c1-14-12-17(30(28,29)16-10-6-3-7-11-16)13-18-19(14)23-20(15-8-4-2-5-9-15)24(21(18)25)22(26)27/h2-11,14,17H,12-13H2,1H3,(H,26,27).
What are the key properties of 6-(benzenesulfonyl)-8-methyl-4-oxo-2-phenyl-5,6,7,8-tetrahydroquinazoline-3-carboxylic acid?
6-(benzenesulfonyl)-8-methyl-4-oxo-2-phenyl-5,6,7,8-tetrahydroquinazoline-3-carboxylic acid has a molecular weight of 424.48 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(benzenesulfonyl)-8-methyl-4-oxo-2-phenyl-5,6,7,8-tetrahydroquinazoline-3-carboxylic acid is sourced from PubChem (CID 69347408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).