6-(benzenesulfonyl)-6-ethyl-2-phenyl-3,5,7,8-tetrahydroquinazolin-4-one

C22H22N2O3S — CID 135508089

IUPAC6-(benzenesulfonyl)-6-ethyl-2-phenyl-3,5,7,8-tetrahydroquinazolin-4-one
SMILESCCC1(S(=O)(=O)c2ccccc2)CCc2nc(-c3ccccc3)[nH]c(=O)c2C1
InChIInChI=1S/C22H22N2O3S/c1-2-22(28(26,27)17-11-7-4-8-12-17)14-13-19-18(15-22)21(25)24-20(23-19)16-9-5-3-6-10-16/h3-12H,2,13-15H2,1H3,(H,23,24,25)
InChIKeyDATSWVWWXWBUAW-UHFFFAOYSA-N
MW394.50 g/mol
LogP3.55
Rot. Bonds4

About 6-(benzenesulfonyl)-6-ethyl-2-phenyl-3,5,7,8-tetrahydroquinazolin-4-one

6-(benzenesulfonyl)-6-ethyl-2-phenyl-3,5,7,8-tetrahydroquinazolin-4-one (PubChem CID 135508089) has the molecular formula C22H22N2O3S and a molecular weight of 394.50 g/mol. Its IUPAC name is 6-(benzenesulfonyl)-6-ethyl-2-phenyl-3,5,7,8-tetrahydroquinazolin-4-one.

Molecular Properties

Compound Name6-(benzenesulfonyl)-6-ethyl-2-phenyl-3,5,7,8-tetrahydroquinazolin-4-one
PubChem CID135508089
Molecular FormulaC22H22N2O3S
Molecular Weight394.50 g/mol
Exact Mass394.14
IUPAC Name6-(benzenesulfonyl)-6-ethyl-2-phenyl-3,5,7,8-tetrahydroquinazolin-4-one
SMILESCCC1(S(=O)(=O)c2ccccc2)CCc2nc(-c3ccccc3)[nH]c(=O)c2C1
InChIInChI=1S/C22H22N2O3S/c1-2-22(28(26,27)17-11-7-4-8-12-17)14-13-19-18(15-22)21(25)24-20(23-19)16-9-5-3-6-10-16/h3-12H,2,13-15H2,1H3,(H,23,24,25)
InChIKeyDATSWVWWXWBUAW-UHFFFAOYSA-N
XLogP3.55
TPSA79.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-Phenyl-6-[(phenylsulfanyl)methyl]-4-pyrimidinol
CID 135472888
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
N-[6-(benzenesulfonyl)-5-fluoro-2-oxo-1H-pyrimidin-4-yl]benzamide
CID 66971839
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
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 6-(benzenesulfonyl)-6-ethyl-2-phenyl-3,5,7,8-tetrahydroquinazolin-4-one?
The IUPAC name of 6-(benzenesulfonyl)-6-ethyl-2-phenyl-3,5,7,8-tetrahydroquinazolin-4-one (CID 135508089) is 6-(benzenesulfonyl)-6-ethyl-2-phenyl-3,5,7,8-tetrahydroquinazolin-4-one.
What is the SMILES notation for 6-(benzenesulfonyl)-6-ethyl-2-phenyl-3,5,7,8-tetrahydroquinazolin-4-one?
The canonical SMILES for 6-(benzenesulfonyl)-6-ethyl-2-phenyl-3,5,7,8-tetrahydroquinazolin-4-one is CCC1(S(=O)(=O)c2ccccc2)CCc2nc(-c3ccccc3)[nH]c(=O)c2C1.
What is the InChIKey of 6-(benzenesulfonyl)-6-ethyl-2-phenyl-3,5,7,8-tetrahydroquinazolin-4-one?
The InChIKey is DATSWVWWXWBUAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3S/c1-2-22(28(26,27)17-11-7-4-8-12-17)14-13-19-18(15-22)21(25)24-20(23-19)16-9-5-3-6-10-16/h3-12H,2,13-15H2,1H3,(H,23,24,25).
What are the key properties of 6-(benzenesulfonyl)-6-ethyl-2-phenyl-3,5,7,8-tetrahydroquinazolin-4-one?
6-(benzenesulfonyl)-6-ethyl-2-phenyl-3,5,7,8-tetrahydroquinazolin-4-one has a molecular weight of 394.50 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(benzenesulfonyl)-6-ethyl-2-phenyl-3,5,7,8-tetrahydroquinazolin-4-one is sourced from PubChem (CID 135508089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).