2-(4-chlorophenyl)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-methylphenyl)sulfonyl-1,3-oxazole

C25H21ClN2O3S — CID 2348522

IUPAC2-(4-chlorophenyl)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-methylphenyl)sulfonyl-1,3-oxazole
SMILESCc1ccc(S(=O)(=O)c2nc(-c3ccc(Cl)cc3)oc2N2CCc3ccccc3C2)cc1
InChIInChI=1S/C25H21ClN2O3S/c1-17-6-12-22(13-7-17)32(29,30)24-25(28-15-14-18-4-2-3-5-20(18)16-28)31-23(27-24)19-8-10-21(26)11-9-19/h2-13H,14-16H2,1H3
InChIKeyQAQVACDOOHUXKW-UHFFFAOYSA-N
MW464.97 g/mol
LogP5.70
Rot. Bonds4

About 2-(4-chlorophenyl)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-methylphenyl)sulfonyl-1,3-oxazole

2-(4-chlorophenyl)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-methylphenyl)sulfonyl-1,3-oxazole (PubChem CID 2348522) has the molecular formula C25H21ClN2O3S and a molecular weight of 464.97 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-methylphenyl)sulfonyl-1,3-oxazole.

Molecular Properties

Compound Name2-(4-chlorophenyl)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-methylphenyl)sulfonyl-1,3-oxazole
PubChem CID2348522
Molecular FormulaC25H21ClN2O3S
Molecular Weight464.97 g/mol
Exact Mass464.10
IUPAC Name2-(4-chlorophenyl)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-methylphenyl)sulfonyl-1,3-oxazole
SMILESCc1ccc(S(=O)(=O)c2nc(-c3ccc(Cl)cc3)oc2N2CCc3ccccc3C2)cc1
InChIInChI=1S/C25H21ClN2O3S/c1-17-6-12-22(13-7-17)32(29,30)24-25(28-15-14-18-4-2-3-5-20(18)16-28)31-23(27-24)19-8-10-21(26)11-9-19/h2-13H,14-16H2,1H3
InChIKeyQAQVACDOOHUXKW-UHFFFAOYSA-N
XLogP5.70
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.97
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-methylphenyl)sulfonyl-1,3-oxazole?
The IUPAC name of 2-(4-chlorophenyl)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-methylphenyl)sulfonyl-1,3-oxazole (CID 2348522) is 2-(4-chlorophenyl)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-methylphenyl)sulfonyl-1,3-oxazole.
What is the SMILES notation for 2-(4-chlorophenyl)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-methylphenyl)sulfonyl-1,3-oxazole?
The canonical SMILES for 2-(4-chlorophenyl)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-methylphenyl)sulfonyl-1,3-oxazole is Cc1ccc(S(=O)(=O)c2nc(-c3ccc(Cl)cc3)oc2N2CCc3ccccc3C2)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-methylphenyl)sulfonyl-1,3-oxazole?
The InChIKey is QAQVACDOOHUXKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN2O3S/c1-17-6-12-22(13-7-17)32(29,30)24-25(28-15-14-18-4-2-3-5-20(18)16-28)31-23(27-24)19-8-10-21(26)11-9-19/h2-13H,14-16H2,1H3.
What are the key properties of 2-(4-chlorophenyl)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-methylphenyl)sulfonyl-1,3-oxazole?
2-(4-chlorophenyl)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-methylphenyl)sulfonyl-1,3-oxazole has a molecular weight of 464.97 g/mol, XLogP of 5.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-methylphenyl)sulfonyl-1,3-oxazole is sourced from PubChem (CID 2348522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).