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

C22H17ClN2O4S — CID 18826461

IUPAC4-(4-chlorophenyl)sulfonyl-5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)-1,3-oxazole
SMILESO=S(=O)(c1ccc(Cl)cc1)c1nc(-c2ccco2)oc1N1CCc2ccccc2C1
InChIInChI=1S/C22H17ClN2O4S/c23-17-7-9-18(10-8-17)30(26,27)21-22(29-20(24-21)19-6-3-13-28-19)25-12-11-15-4-1-2-5-16(15)14-25/h1-10,13H,11-12,14H2
InChIKeyLRPPOZGTZIHRSY-UHFFFAOYSA-N
MW440.91 g/mol
LogP4.98
Rot. Bonds4

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

4-(4-chlorophenyl)sulfonyl-5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)-1,3-oxazole (PubChem CID 18826461) has the molecular formula C22H17ClN2O4S and a molecular weight of 440.91 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfonyl-5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)-1,3-oxazole.

Molecular Properties

Compound Name4-(4-chlorophenyl)sulfonyl-5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)-1,3-oxazole
PubChem CID18826461
Molecular FormulaC22H17ClN2O4S
Molecular Weight440.91 g/mol
Exact Mass440.06
IUPAC Name4-(4-chlorophenyl)sulfonyl-5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)-1,3-oxazole
SMILESO=S(=O)(c1ccc(Cl)cc1)c1nc(-c2ccco2)oc1N1CCc2ccccc2C1
InChIInChI=1S/C22H17ClN2O4S/c23-17-7-9-18(10-8-17)30(26,27)21-22(29-20(24-21)19-6-3-13-28-19)25-12-11-15-4-1-2-5-16(15)14-25/h1-10,13H,11-12,14H2
InChIKeyLRPPOZGTZIHRSY-UHFFFAOYSA-N
XLogP4.98
TPSA76.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.91
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)sulfonyl-5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)-1,3-oxazole?
The IUPAC name of 4-(4-chlorophenyl)sulfonyl-5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)-1,3-oxazole (CID 18826461) is 4-(4-chlorophenyl)sulfonyl-5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)-1,3-oxazole.
What is the SMILES notation for 4-(4-chlorophenyl)sulfonyl-5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)-1,3-oxazole?
The canonical SMILES for 4-(4-chlorophenyl)sulfonyl-5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)-1,3-oxazole is O=S(=O)(c1ccc(Cl)cc1)c1nc(-c2ccco2)oc1N1CCc2ccccc2C1.
What is the InChIKey of 4-(4-chlorophenyl)sulfonyl-5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)-1,3-oxazole?
The InChIKey is LRPPOZGTZIHRSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN2O4S/c23-17-7-9-18(10-8-17)30(26,27)21-22(29-20(24-21)19-6-3-13-28-19)25-12-11-15-4-1-2-5-16(15)14-25/h1-10,13H,11-12,14H2.
What are the key properties of 4-(4-chlorophenyl)sulfonyl-5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)-1,3-oxazole?
4-(4-chlorophenyl)sulfonyl-5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)-1,3-oxazole has a molecular weight of 440.91 g/mol, XLogP of 4.98, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)sulfonyl-5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)-1,3-oxazole is sourced from PubChem (CID 18826461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).