4-deuterio-4-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydroquinazoline

C22H22N2O3S — CID 175912548

IUPAC4-deuterio-4-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydroquinazoline
SMILES[2H]C1(c2ccc(OC)cc2)NCN(S(=O)(=O)c2ccc(C)cc2)c2ccccc21
InChIInChI=1S/C22H22N2O3S/c1-16-7-13-19(14-8-16)28(25,26)24-15-23-22(20-5-3-4-6-21(20)24)17-9-11-18(27-2)12-10-17/h3-14,22-23H,15H2,1-2H3/i22D
InChIKeyXFVDWFJPMBCHBL-JDANMYFYSA-N
MW395.50 g/mol
LogP3.85
Rot. Bonds4

About 4-deuterio-4-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydroquinazoline

4-deuterio-4-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydroquinazoline (PubChem CID 175912548) has the molecular formula C22H22N2O3S and a molecular weight of 395.50 g/mol. Its IUPAC name is 4-deuterio-4-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydroquinazoline.

Molecular Properties

Compound Name4-deuterio-4-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydroquinazoline
PubChem CID175912548
Molecular FormulaC22H22N2O3S
Molecular Weight395.50 g/mol
Exact Mass395.14
IUPAC Name4-deuterio-4-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydroquinazoline
SMILES[2H]C1(c2ccc(OC)cc2)NCN(S(=O)(=O)c2ccc(C)cc2)c2ccccc21
InChIInChI=1S/C22H22N2O3S/c1-16-7-13-19(14-8-16)28(25,26)24-15-23-22(20-5-3-4-6-21(20)24)17-9-11-18(27-2)12-10-17/h3-14,22-23H,15H2,1-2H3/i22D
InChIKeyXFVDWFJPMBCHBL-JDANMYFYSA-N
XLogP3.85
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-methoxy-1-(4-methoxyphenyl)sulfonyl-2,3-dihydroindole
CID 132581058
4-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4H-quinoline
CID 135020537
3-methoxy-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole
CID 71662647
(3R,4S)-3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidine
CID 102182418
(2S,4R)-3-(benzenesulfonyl)-2-(4-methoxyphenyl)-4-methyl-1-(4-methylphenyl)sulfonylimidazolidine
CID 28887671
5-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydro-2-benzazepine
CID 50916592
(2S,5S)-2-(4-methoxyphenyl)-5-methyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 162407870
4-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylpiperidine
CID 57482552
3-(4-bromophenyl)-5-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrole
CID 101493505
2-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-3-sulfanyl-2,3-dihydroquinolin-4-one
CID 175074316
(1aR)-4-(4-methylphenyl)sulfonyl-1a,2,3,8b-tetrahydrooxireno[2,3-d][1]benzazepine
CID 89273802
8-methoxy-3-(4-methylphenyl)sulfonyl-5-phenyl-4,5-dihydro-1H-3-benzazepin-2-one
CID 155907231

Frequently Asked Questions

What is the IUPAC name of 4-deuterio-4-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydroquinazoline?
The IUPAC name of 4-deuterio-4-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydroquinazoline (CID 175912548) is 4-deuterio-4-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydroquinazoline.
What is the SMILES notation for 4-deuterio-4-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydroquinazoline?
The canonical SMILES for 4-deuterio-4-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydroquinazoline is [2H]C1(c2ccc(OC)cc2)NCN(S(=O)(=O)c2ccc(C)cc2)c2ccccc21.
What is the InChIKey of 4-deuterio-4-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydroquinazoline?
The InChIKey is XFVDWFJPMBCHBL-JDANMYFYSA-N. The full InChI is InChI=1S/C22H22N2O3S/c1-16-7-13-19(14-8-16)28(25,26)24-15-23-22(20-5-3-4-6-21(20)24)17-9-11-18(27-2)12-10-17/h3-14,22-23H,15H2,1-2H3/i22D.
What are the key properties of 4-deuterio-4-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydroquinazoline?
4-deuterio-4-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydroquinazoline has a molecular weight of 395.50 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-deuterio-4-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydroquinazoline is sourced from PubChem (CID 175912548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).