(6R,7R)-7-methyl-6-(4-methylphenyl)sulfonyl-2-phenyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one

C22H22N2O3S — CID 135414447

IUPAC(6R,7R)-7-methyl-6-(4-methylphenyl)sulfonyl-2-phenyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one
SMILESCc1ccc(S(=O)(=O)[C@@H]2Cc3c(nc(-c4ccccc4)[nH]c3=O)C[C@H]2C)cc1
InChIInChI=1S/C22H22N2O3S/c1-14-8-10-17(11-9-14)28(26,27)20-13-18-19(12-15(20)2)23-21(24-22(18)25)16-6-4-3-5-7-16/h3-11,15,20H,12-13H2,1-2H3,(H,23,24,25)/t15-,20-/m1/s1
InChIKeyQREAMBKCNHRTFY-FOIQADDNSA-N
MW394.50 g/mol
LogP3.32
Rot. Bonds3

About (6R,7R)-7-methyl-6-(4-methylphenyl)sulfonyl-2-phenyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one

(6R,7R)-7-methyl-6-(4-methylphenyl)sulfonyl-2-phenyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one (PubChem CID 135414447) has the molecular formula C22H22N2O3S and a molecular weight of 394.50 g/mol. Its IUPAC name is (6R,7R)-7-methyl-6-(4-methylphenyl)sulfonyl-2-phenyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one.

Molecular Properties

Compound Name(6R,7R)-7-methyl-6-(4-methylphenyl)sulfonyl-2-phenyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one
PubChem CID135414447
Molecular FormulaC22H22N2O3S
Molecular Weight394.50 g/mol
Exact Mass394.14
IUPAC Name(6R,7R)-7-methyl-6-(4-methylphenyl)sulfonyl-2-phenyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one
SMILESCc1ccc(S(=O)(=O)[C@@H]2Cc3c(nc(-c4ccccc4)[nH]c3=O)C[C@H]2C)cc1
InChIInChI=1S/C22H22N2O3S/c1-14-8-10-17(11-9-14)28(26,27)20-13-18-19(12-15(20)2)23-21(24-22(18)25)16-6-4-3-5-7-16/h3-11,15,20H,12-13H2,1-2H3,(H,23,24,25)/t15-,20-/m1/s1
InChIKeyQREAMBKCNHRTFY-FOIQADDNSA-N
XLogP3.32
TPSA79.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (6R,7R)-7-methyl-6-(4-methylphenyl)sulfonyl-2-phenyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one with MolForge

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Related Compounds

2-benzyl-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1H-pyrimidin-6-one
CID 135965948
6-(benzenesulfonyl)-2-(2-fluorophenyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 135475924
7-(4-Ethylbenzenesulfonyl)-2-phenyl-1H,4H,5H,6H,7H,8H-pyrido[3,4-D]pyrimidin-4-one
CID 136112237
5-[(4-Methylphenyl)sulfonyl]-2-phenyl-4-pyrimidinol
CID 2764282
3-(Benzenesulfonyl)-2-(2-fluorophenyl)-5,6,7,8-tetrahydroquinazolin-4-one
CID 66883099
4-[5-(4-methylsulfonylphenyl)-6-oxo-2-(trifluoromethyl)-1H-pyrimidin-4-yl]benzenesulfonamide
CID 135416045
5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-2-(trifluoromethyl)-1H-pyrimidin-6-one
CID 135443332
4-[5-(4-methylsulfanylphenyl)-6-oxo-2-(trifluoromethyl)-1H-pyrimidin-4-yl]benzenesulfonamide
CID 135465766
6-[4-(Methylsulfonyl)phenyl]-5-phenyl-2-(trifluoromethyl)pyrimidin-4-ol
CID 135522327
5-ethyl-4-[(4-fluorophenyl)methyl]-2-[4-(1-hydroxyethylsulfanyl)phenyl]-1H-pyrimidin-6-one
CID 174640532
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

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-methyl-6-(4-methylphenyl)sulfonyl-2-phenyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
The IUPAC name of (6R,7R)-7-methyl-6-(4-methylphenyl)sulfonyl-2-phenyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one (CID 135414447) is (6R,7R)-7-methyl-6-(4-methylphenyl)sulfonyl-2-phenyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one.
What is the SMILES notation for (6R,7R)-7-methyl-6-(4-methylphenyl)sulfonyl-2-phenyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
The canonical SMILES for (6R,7R)-7-methyl-6-(4-methylphenyl)sulfonyl-2-phenyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one is Cc1ccc(S(=O)(=O)[C@@H]2Cc3c(nc(-c4ccccc4)[nH]c3=O)C[C@H]2C)cc1.
What is the InChIKey of (6R,7R)-7-methyl-6-(4-methylphenyl)sulfonyl-2-phenyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
The InChIKey is QREAMBKCNHRTFY-FOIQADDNSA-N. The full InChI is InChI=1S/C22H22N2O3S/c1-14-8-10-17(11-9-14)28(26,27)20-13-18-19(12-15(20)2)23-21(24-22(18)25)16-6-4-3-5-7-16/h3-11,15,20H,12-13H2,1-2H3,(H,23,24,25)/t15-,20-/m1/s1.
What are the key properties of (6R,7R)-7-methyl-6-(4-methylphenyl)sulfonyl-2-phenyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
(6R,7R)-7-methyl-6-(4-methylphenyl)sulfonyl-2-phenyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one has a molecular weight of 394.50 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R)-7-methyl-6-(4-methylphenyl)sulfonyl-2-phenyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one is sourced from PubChem (CID 135414447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).