2,5-difluoro-4-isoquinolin-1-yloxy-N-methylsulfonylbenzamide

C17H12F2N2O4S — CID 66666454

IUPAC2,5-difluoro-4-isoquinolin-1-yloxy-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)NC(=O)c1cc(F)c(Oc2nccc3ccccc23)cc1F
InChIInChI=1S/C17H12F2N2O4S/c1-26(23,24)21-16(22)12-8-14(19)15(9-13(12)18)25-17-11-5-3-2-4-10(11)6-7-20-17/h2-9H,1H3,(H,21,22)
InChIKeyJVDAFDHCOARJJK-UHFFFAOYSA-N
MW378.36 g/mol
LogP2.99
Rot. Bonds4

About 2,5-difluoro-4-isoquinolin-1-yloxy-N-methylsulfonylbenzamide

2,5-difluoro-4-isoquinolin-1-yloxy-N-methylsulfonylbenzamide (PubChem CID 66666454) has the molecular formula C17H12F2N2O4S and a molecular weight of 378.36 g/mol. Its IUPAC name is 2,5-difluoro-4-isoquinolin-1-yloxy-N-methylsulfonylbenzamide.

Molecular Properties

Compound Name2,5-difluoro-4-isoquinolin-1-yloxy-N-methylsulfonylbenzamide
PubChem CID66666454
Molecular FormulaC17H12F2N2O4S
Molecular Weight378.36 g/mol
Exact Mass378.05
IUPAC Name2,5-difluoro-4-isoquinolin-1-yloxy-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)NC(=O)c1cc(F)c(Oc2nccc3ccccc23)cc1F
InChIInChI=1S/C17H12F2N2O4S/c1-26(23,24)21-16(22)12-8-14(19)15(9-13(12)18)25-17-11-5-3-2-4-10(11)6-7-20-17/h2-9H,1H3,(H,21,22)
InChIKeyJVDAFDHCOARJJK-UHFFFAOYSA-N
XLogP2.99
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.36
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-4-isoquinolin-1-yloxy-N-methylsulfonylbenzamide?
The IUPAC name of 2,5-difluoro-4-isoquinolin-1-yloxy-N-methylsulfonylbenzamide (CID 66666454) is 2,5-difluoro-4-isoquinolin-1-yloxy-N-methylsulfonylbenzamide.
What is the SMILES notation for 2,5-difluoro-4-isoquinolin-1-yloxy-N-methylsulfonylbenzamide?
The canonical SMILES for 2,5-difluoro-4-isoquinolin-1-yloxy-N-methylsulfonylbenzamide is CS(=O)(=O)NC(=O)c1cc(F)c(Oc2nccc3ccccc23)cc1F.
What is the InChIKey of 2,5-difluoro-4-isoquinolin-1-yloxy-N-methylsulfonylbenzamide?
The InChIKey is JVDAFDHCOARJJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F2N2O4S/c1-26(23,24)21-16(22)12-8-14(19)15(9-13(12)18)25-17-11-5-3-2-4-10(11)6-7-20-17/h2-9H,1H3,(H,21,22).
What are the key properties of 2,5-difluoro-4-isoquinolin-1-yloxy-N-methylsulfonylbenzamide?
2,5-difluoro-4-isoquinolin-1-yloxy-N-methylsulfonylbenzamide has a molecular weight of 378.36 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-4-isoquinolin-1-yloxy-N-methylsulfonylbenzamide is sourced from PubChem (CID 66666454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).