(5R)-5-[(1R)-2-(4-methylphenyl)sulfonyl-1H-isoquinolin-1-yl]oxolan-2-one

C20H19NO4S — CID 20601331

IUPAC(5R)-5-[(1R)-2-(4-methylphenyl)sulfonyl-1H-isoquinolin-1-yl]oxolan-2-one
SMILESCc1ccc(S(=O)(=O)N2C=Cc3ccccc3[C@@H]2[C@H]2CCC(=O)O2)cc1
InChIInChI=1S/C20H19NO4S/c1-14-6-8-16(9-7-14)26(23,24)21-13-12-15-4-2-3-5-17(15)20(21)18-10-11-19(22)25-18/h2-9,12-13,18,20H,10-11H2,1H3/t18-,20-/m1/s1
InChIKeySWFSPGRMGLTDDQ-UYAOXDASSA-N
MW369.44 g/mol
LogP3.42
Rot. Bonds3

About (5R)-5-[(1R)-2-(4-methylphenyl)sulfonyl-1H-isoquinolin-1-yl]oxolan-2-one

(5R)-5-[(1R)-2-(4-methylphenyl)sulfonyl-1H-isoquinolin-1-yl]oxolan-2-one (PubChem CID 20601331) has the molecular formula C20H19NO4S and a molecular weight of 369.44 g/mol. Its IUPAC name is (5R)-5-[(1R)-2-(4-methylphenyl)sulfonyl-1H-isoquinolin-1-yl]oxolan-2-one.

Molecular Properties

Compound Name(5R)-5-[(1R)-2-(4-methylphenyl)sulfonyl-1H-isoquinolin-1-yl]oxolan-2-one
PubChem CID20601331
Molecular FormulaC20H19NO4S
Molecular Weight369.44 g/mol
Exact Mass369.10
IUPAC Name(5R)-5-[(1R)-2-(4-methylphenyl)sulfonyl-1H-isoquinolin-1-yl]oxolan-2-one
SMILESCc1ccc(S(=O)(=O)N2C=Cc3ccccc3[C@@H]2[C@H]2CCC(=O)O2)cc1
InChIInChI=1S/C20H19NO4S/c1-14-6-8-16(9-7-14)26(23,24)21-13-12-15-4-2-3-5-17(15)20(21)18-10-11-19(22)25-18/h2-9,12-13,18,20H,10-11H2,1H3/t18-,20-/m1/s1
InChIKeySWFSPGRMGLTDDQ-UYAOXDASSA-N
XLogP3.42
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(1R)-2-(4-methylphenyl)sulfonyl-1H-isoquinolin-1-yl]oxolan-2-one?
The IUPAC name of (5R)-5-[(1R)-2-(4-methylphenyl)sulfonyl-1H-isoquinolin-1-yl]oxolan-2-one (CID 20601331) is (5R)-5-[(1R)-2-(4-methylphenyl)sulfonyl-1H-isoquinolin-1-yl]oxolan-2-one.
What is the SMILES notation for (5R)-5-[(1R)-2-(4-methylphenyl)sulfonyl-1H-isoquinolin-1-yl]oxolan-2-one?
The canonical SMILES for (5R)-5-[(1R)-2-(4-methylphenyl)sulfonyl-1H-isoquinolin-1-yl]oxolan-2-one is Cc1ccc(S(=O)(=O)N2C=Cc3ccccc3[C@@H]2[C@H]2CCC(=O)O2)cc1.
What is the InChIKey of (5R)-5-[(1R)-2-(4-methylphenyl)sulfonyl-1H-isoquinolin-1-yl]oxolan-2-one?
The InChIKey is SWFSPGRMGLTDDQ-UYAOXDASSA-N. The full InChI is InChI=1S/C20H19NO4S/c1-14-6-8-16(9-7-14)26(23,24)21-13-12-15-4-2-3-5-17(15)20(21)18-10-11-19(22)25-18/h2-9,12-13,18,20H,10-11H2,1H3/t18-,20-/m1/s1.
What are the key properties of (5R)-5-[(1R)-2-(4-methylphenyl)sulfonyl-1H-isoquinolin-1-yl]oxolan-2-one?
(5R)-5-[(1R)-2-(4-methylphenyl)sulfonyl-1H-isoquinolin-1-yl]oxolan-2-one has a molecular weight of 369.44 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(1R)-2-(4-methylphenyl)sulfonyl-1H-isoquinolin-1-yl]oxolan-2-one is sourced from PubChem (CID 20601331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).