(5R)-5-[(1R)-2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]oxolan-2-one

C19H18ClNO4S — CID 10739233

IUPAC(5R)-5-[(1R)-2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]oxolan-2-one
SMILESO=C1CC[C@H]([C@H]2c3ccccc3CCN2S(=O)(=O)c2ccc(Cl)cc2)O1
InChIInChI=1S/C19H18ClNO4S/c20-14-5-7-15(8-6-14)26(23,24)21-12-11-13-3-1-2-4-16(13)19(21)17-9-10-18(22)25-17/h1-8,17,19H,9-12H2/t17-,19-/m1/s1
InChIKeyMICLUOMNTGUCJU-IEBWSBKVSA-N
MW391.88 g/mol
LogP3.33
Rot. Bonds3

About (5R)-5-[(1R)-2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]oxolan-2-one

(5R)-5-[(1R)-2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]oxolan-2-one (PubChem CID 10739233) has the molecular formula C19H18ClNO4S and a molecular weight of 391.88 g/mol. Its IUPAC name is (5R)-5-[(1R)-2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]oxolan-2-one.

Molecular Properties

Compound Name(5R)-5-[(1R)-2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]oxolan-2-one
PubChem CID10739233
Molecular FormulaC19H18ClNO4S
Molecular Weight391.88 g/mol
Exact Mass391.06
IUPAC Name(5R)-5-[(1R)-2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]oxolan-2-one
SMILESO=C1CC[C@H]([C@H]2c3ccccc3CCN2S(=O)(=O)c2ccc(Cl)cc2)O1
InChIInChI=1S/C19H18ClNO4S/c20-14-5-7-15(8-6-14)26(23,24)21-12-11-13-3-1-2-4-16(13)19(21)17-9-10-18(22)25-17/h1-8,17,19H,9-12H2/t17-,19-/m1/s1
InChIKeyMICLUOMNTGUCJU-IEBWSBKVSA-N
XLogP3.33
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.88
LogP ≤ 53.33
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-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]oxolan-2-one?
The IUPAC name of (5R)-5-[(1R)-2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]oxolan-2-one (CID 10739233) is (5R)-5-[(1R)-2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]oxolan-2-one.
What is the SMILES notation for (5R)-5-[(1R)-2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]oxolan-2-one?
The canonical SMILES for (5R)-5-[(1R)-2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]oxolan-2-one is O=C1CC[C@H]([C@H]2c3ccccc3CCN2S(=O)(=O)c2ccc(Cl)cc2)O1.
What is the InChIKey of (5R)-5-[(1R)-2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]oxolan-2-one?
The InChIKey is MICLUOMNTGUCJU-IEBWSBKVSA-N. The full InChI is InChI=1S/C19H18ClNO4S/c20-14-5-7-15(8-6-14)26(23,24)21-12-11-13-3-1-2-4-16(13)19(21)17-9-10-18(22)25-17/h1-8,17,19H,9-12H2/t17-,19-/m1/s1.
What are the key properties of (5R)-5-[(1R)-2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]oxolan-2-one?
(5R)-5-[(1R)-2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]oxolan-2-one has a molecular weight of 391.88 g/mol, XLogP of 3.33, 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-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]oxolan-2-one is sourced from PubChem (CID 10739233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).