(2-oxooxolan-3-yl) 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate

C20H19NO6S — CID 4219275

IUPAC(2-oxooxolan-3-yl) 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
SMILESO=C(OC1CCOC1=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1
InChIInChI=1S/C20H19NO6S/c22-19(27-18-9-11-26-20(18)23)15-6-3-7-17(12-15)28(24,25)21-10-8-14-4-1-2-5-16(14)13-21/h1-7,12,18H,8-11,13H2
InChIKeyGJNIREVXRPQSMW-UHFFFAOYSA-N
MW401.44 g/mol
LogP1.91
Rot. Bonds4

About (2-oxooxolan-3-yl) 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate

(2-oxooxolan-3-yl) 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate (PubChem CID 4219275) has the molecular formula C20H19NO6S and a molecular weight of 401.44 g/mol. Its IUPAC name is (2-oxooxolan-3-yl) 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate.

Molecular Properties

Compound Name(2-oxooxolan-3-yl) 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
PubChem CID4219275
Molecular FormulaC20H19NO6S
Molecular Weight401.44 g/mol
Exact Mass401.09
IUPAC Name(2-oxooxolan-3-yl) 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
SMILESO=C(OC1CCOC1=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1
InChIInChI=1S/C20H19NO6S/c22-19(27-18-9-11-26-20(18)23)15-6-3-7-17(12-15)28(24,25)21-10-8-14-4-1-2-5-16(14)13-21/h1-7,12,18H,8-11,13H2
InChIKeyGJNIREVXRPQSMW-UHFFFAOYSA-N
XLogP1.91
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2-oxooxolan-3-yl) 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate?
The IUPAC name of (2-oxooxolan-3-yl) 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate (CID 4219275) is (2-oxooxolan-3-yl) 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate.
What is the SMILES notation for (2-oxooxolan-3-yl) 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate?
The canonical SMILES for (2-oxooxolan-3-yl) 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate is O=C(OC1CCOC1=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1.
What is the InChIKey of (2-oxooxolan-3-yl) 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate?
The InChIKey is GJNIREVXRPQSMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO6S/c22-19(27-18-9-11-26-20(18)23)15-6-3-7-17(12-15)28(24,25)21-10-8-14-4-1-2-5-16(14)13-21/h1-7,12,18H,8-11,13H2.
What are the key properties of (2-oxooxolan-3-yl) 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate?
(2-oxooxolan-3-yl) 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate has a molecular weight of 401.44 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxooxolan-3-yl) 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate is sourced from PubChem (CID 4219275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).