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

C22H22N2O3S — CID 66884984

IUPAC3-(benzenesulfonyl)-6-ethyl-2-phenyl-5,6,7,8-tetrahydroquinazolin-4-one
SMILESCCC1CCc2nc(-c3ccccc3)n(S(=O)(=O)c3ccccc3)c(=O)c2C1
InChIInChI=1S/C22H22N2O3S/c1-2-16-13-14-20-19(15-16)22(25)24(21(23-20)17-9-5-3-6-10-17)28(26,27)18-11-7-4-8-12-18/h3-12,16H,2,13-15H2,1H3
InChIKeyJVJCFHKVGJSHIH-UHFFFAOYSA-N
MW394.50 g/mol
LogP3.66
Rot. Bonds4

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

3-(benzenesulfonyl)-6-ethyl-2-phenyl-5,6,7,8-tetrahydroquinazolin-4-one (PubChem CID 66884984) has the molecular formula C22H22N2O3S and a molecular weight of 394.50 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-6-ethyl-2-phenyl-5,6,7,8-tetrahydroquinazolin-4-one.

Molecular Properties

Compound Name3-(benzenesulfonyl)-6-ethyl-2-phenyl-5,6,7,8-tetrahydroquinazolin-4-one
PubChem CID66884984
Molecular FormulaC22H22N2O3S
Molecular Weight394.50 g/mol
Exact Mass394.14
IUPAC Name3-(benzenesulfonyl)-6-ethyl-2-phenyl-5,6,7,8-tetrahydroquinazolin-4-one
SMILESCCC1CCc2nc(-c3ccccc3)n(S(=O)(=O)c3ccccc3)c(=O)c2C1
InChIInChI=1S/C22H22N2O3S/c1-2-16-13-14-20-19(15-16)22(25)24(21(23-20)17-9-5-3-6-10-17)28(26,27)18-11-7-4-8-12-18/h3-12,16H,2,13-15H2,1H3
InChIKeyJVJCFHKVGJSHIH-UHFFFAOYSA-N
XLogP3.66
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-6-ethyl-2-phenyl-5,6,7,8-tetrahydroquinazolin-4-one?
The IUPAC name of 3-(benzenesulfonyl)-6-ethyl-2-phenyl-5,6,7,8-tetrahydroquinazolin-4-one (CID 66884984) is 3-(benzenesulfonyl)-6-ethyl-2-phenyl-5,6,7,8-tetrahydroquinazolin-4-one.
What is the SMILES notation for 3-(benzenesulfonyl)-6-ethyl-2-phenyl-5,6,7,8-tetrahydroquinazolin-4-one?
The canonical SMILES for 3-(benzenesulfonyl)-6-ethyl-2-phenyl-5,6,7,8-tetrahydroquinazolin-4-one is CCC1CCc2nc(-c3ccccc3)n(S(=O)(=O)c3ccccc3)c(=O)c2C1.
What is the InChIKey of 3-(benzenesulfonyl)-6-ethyl-2-phenyl-5,6,7,8-tetrahydroquinazolin-4-one?
The InChIKey is JVJCFHKVGJSHIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3S/c1-2-16-13-14-20-19(15-16)22(25)24(21(23-20)17-9-5-3-6-10-17)28(26,27)18-11-7-4-8-12-18/h3-12,16H,2,13-15H2,1H3.
What are the key properties of 3-(benzenesulfonyl)-6-ethyl-2-phenyl-5,6,7,8-tetrahydroquinazolin-4-one?
3-(benzenesulfonyl)-6-ethyl-2-phenyl-5,6,7,8-tetrahydroquinazolin-4-one has a molecular weight of 394.50 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-6-ethyl-2-phenyl-5,6,7,8-tetrahydroquinazolin-4-one is sourced from PubChem (CID 66884984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).