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

C21H20N2O3S — CID 135407923

IUPAC6-(benzenesulfonyl)-7-methyl-2-phenyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one
SMILESCC1Cc2nc(-c3ccccc3)[nH]c(=O)c2CC1S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H20N2O3S/c1-14-12-18-17(13-19(14)27(25,26)16-10-6-3-7-11-16)21(24)23-20(22-18)15-8-4-2-5-9-15/h2-11,14,19H,12-13H2,1H3,(H,22,23,24)
InChIKeyXQETWGCAPCPHIC-UHFFFAOYSA-N
MW380.47 g/mol
LogP3.01
Rot. Bonds3

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

6-(benzenesulfonyl)-7-methyl-2-phenyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one (PubChem CID 135407923) has the molecular formula C21H20N2O3S and a molecular weight of 380.47 g/mol. Its IUPAC name is 6-(benzenesulfonyl)-7-methyl-2-phenyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one.

Molecular Properties

Compound Name6-(benzenesulfonyl)-7-methyl-2-phenyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one
PubChem CID135407923
Molecular FormulaC21H20N2O3S
Molecular Weight380.47 g/mol
Exact Mass380.12
IUPAC Name6-(benzenesulfonyl)-7-methyl-2-phenyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one
SMILESCC1Cc2nc(-c3ccccc3)[nH]c(=O)c2CC1S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H20N2O3S/c1-14-12-18-17(13-19(14)27(25,26)16-10-6-3-7-11-16)21(24)23-20(22-18)15-8-4-2-5-9-15/h2-11,14,19H,12-13H2,1H3,(H,22,23,24)
InChIKeyXQETWGCAPCPHIC-UHFFFAOYSA-N
XLogP3.01
TPSA79.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(benzenesulfonyl)-7-methyl-2-phenyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
The IUPAC name of 6-(benzenesulfonyl)-7-methyl-2-phenyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one (CID 135407923) is 6-(benzenesulfonyl)-7-methyl-2-phenyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one.
What is the SMILES notation for 6-(benzenesulfonyl)-7-methyl-2-phenyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
The canonical SMILES for 6-(benzenesulfonyl)-7-methyl-2-phenyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one is CC1Cc2nc(-c3ccccc3)[nH]c(=O)c2CC1S(=O)(=O)c1ccccc1.
What is the InChIKey of 6-(benzenesulfonyl)-7-methyl-2-phenyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
The InChIKey is XQETWGCAPCPHIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3S/c1-14-12-18-17(13-19(14)27(25,26)16-10-6-3-7-11-16)21(24)23-20(22-18)15-8-4-2-5-9-15/h2-11,14,19H,12-13H2,1H3,(H,22,23,24).
What are the key properties of 6-(benzenesulfonyl)-7-methyl-2-phenyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
6-(benzenesulfonyl)-7-methyl-2-phenyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one has a molecular weight of 380.47 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(benzenesulfonyl)-7-methyl-2-phenyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one is sourced from PubChem (CID 135407923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).