2-(4-morpholin-4-ylsulfonyl-1-oxoisoquinolin-2-yl)acetic acid

C15H16N2O6S — CID 53212250

IUPAC2-(4-morpholin-4-ylsulfonyl-1-oxoisoquinolin-2-yl)acetic acid
SMILESO=C(O)Cn1cc(S(=O)(=O)N2CCOCC2)c2ccccc2c1=O
InChIInChI=1S/C15H16N2O6S/c18-14(19)10-16-9-13(11-3-1-2-4-12(11)15(16)20)24(21,22)17-5-7-23-8-6-17/h1-4,9H,5-8,10H2,(H,18,19)
InChIKeyFDBCFEWJZZRTRC-UHFFFAOYSA-N
MW352.37 g/mol
LogP0.11
Rot. Bonds4

About 2-(4-morpholin-4-ylsulfonyl-1-oxoisoquinolin-2-yl)acetic acid

2-(4-morpholin-4-ylsulfonyl-1-oxoisoquinolin-2-yl)acetic acid (PubChem CID 53212250) has the molecular formula C15H16N2O6S and a molecular weight of 352.37 g/mol. Its IUPAC name is 2-(4-morpholin-4-ylsulfonyl-1-oxoisoquinolin-2-yl)acetic acid.

Molecular Properties

Compound Name2-(4-morpholin-4-ylsulfonyl-1-oxoisoquinolin-2-yl)acetic acid
PubChem CID53212250
Molecular FormulaC15H16N2O6S
Molecular Weight352.37 g/mol
Exact Mass352.07
IUPAC Name2-(4-morpholin-4-ylsulfonyl-1-oxoisoquinolin-2-yl)acetic acid
SMILESO=C(O)Cn1cc(S(=O)(=O)N2CCOCC2)c2ccccc2c1=O
InChIInChI=1S/C15H16N2O6S/c18-14(19)10-16-9-13(11-3-1-2-4-12(11)15(16)20)24(21,22)17-5-7-23-8-6-17/h1-4,9H,5-8,10H2,(H,18,19)
InChIKeyFDBCFEWJZZRTRC-UHFFFAOYSA-N
XLogP0.11
TPSA105.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.37
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-(4-methylpiperidin-1-yl)sulfonyl-1-oxoisoquinolin-2-yl]acetamide
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4-(2-chlorophenyl)sulfonylmorpholine
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Frequently Asked Questions

What is the IUPAC name of 2-(4-morpholin-4-ylsulfonyl-1-oxoisoquinolin-2-yl)acetic acid?
The IUPAC name of 2-(4-morpholin-4-ylsulfonyl-1-oxoisoquinolin-2-yl)acetic acid (CID 53212250) is 2-(4-morpholin-4-ylsulfonyl-1-oxoisoquinolin-2-yl)acetic acid.
What is the SMILES notation for 2-(4-morpholin-4-ylsulfonyl-1-oxoisoquinolin-2-yl)acetic acid?
The canonical SMILES for 2-(4-morpholin-4-ylsulfonyl-1-oxoisoquinolin-2-yl)acetic acid is O=C(O)Cn1cc(S(=O)(=O)N2CCOCC2)c2ccccc2c1=O.
What is the InChIKey of 2-(4-morpholin-4-ylsulfonyl-1-oxoisoquinolin-2-yl)acetic acid?
The InChIKey is FDBCFEWJZZRTRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O6S/c18-14(19)10-16-9-13(11-3-1-2-4-12(11)15(16)20)24(21,22)17-5-7-23-8-6-17/h1-4,9H,5-8,10H2,(H,18,19).
What are the key properties of 2-(4-morpholin-4-ylsulfonyl-1-oxoisoquinolin-2-yl)acetic acid?
2-(4-morpholin-4-ylsulfonyl-1-oxoisoquinolin-2-yl)acetic acid has a molecular weight of 352.37 g/mol, XLogP of 0.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-morpholin-4-ylsulfonyl-1-oxoisoquinolin-2-yl)acetic acid is sourced from PubChem (CID 53212250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).