N-[6-(difluoromethoxy)-5-fluoro-2-methoxy-3-pyridinyl]-2-methyl-1-oxoisoquinoline-5-sulfonamide

C17H14F3N3O5S — CID 170733332

IUPACN-[6-(difluoromethoxy)-5-fluoro-2-methoxy-3-pyridinyl]-2-methyl-1-oxoisoquinoline-5-sulfonamide
SMILESCOc1nc(OC(F)F)c(F)cc1NS(=O)(=O)c1cccc2c(=O)n(C)ccc12
InChIInChI=1S/C17H14F3N3O5S/c1-23-7-6-9-10(16(23)24)4-3-5-13(9)29(25,26)22-12-8-11(18)14(28-17(19)20)21-15(12)27-2/h3-8,17,22H,1-2H3
InChIKeyJXXSASQTGMRYSS-UHFFFAOYSA-N
MW429.38 g/mol
LogP2.48
Rot. Bonds6

About N-[6-(difluoromethoxy)-5-fluoro-2-methoxy-3-pyridinyl]-2-methyl-1-oxoisoquinoline-5-sulfonamide

N-[6-(difluoromethoxy)-5-fluoro-2-methoxy-3-pyridinyl]-2-methyl-1-oxoisoquinoline-5-sulfonamide (PubChem CID 170733332) has the molecular formula C17H14F3N3O5S and a molecular weight of 429.38 g/mol. Its IUPAC name is N-[6-(difluoromethoxy)-5-fluoro-2-methoxy-3-pyridinyl]-2-methyl-1-oxoisoquinoline-5-sulfonamide.

Molecular Properties

Compound NameN-[6-(difluoromethoxy)-5-fluoro-2-methoxy-3-pyridinyl]-2-methyl-1-oxoisoquinoline-5-sulfonamide
PubChem CID170733332
Molecular FormulaC17H14F3N3O5S
Molecular Weight429.38 g/mol
Exact Mass429.06
IUPAC NameN-[6-(difluoromethoxy)-5-fluoro-2-methoxy-3-pyridinyl]-2-methyl-1-oxoisoquinoline-5-sulfonamide
SMILESCOc1nc(OC(F)F)c(F)cc1NS(=O)(=O)c1cccc2c(=O)n(C)ccc12
InChIInChI=1S/C17H14F3N3O5S/c1-23-7-6-9-10(16(23)24)4-3-5-13(9)29(25,26)22-12-8-11(18)14(28-17(19)20)21-15(12)27-2/h3-8,17,22H,1-2H3
InChIKeyJXXSASQTGMRYSS-UHFFFAOYSA-N
XLogP2.48
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.38
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[6-(difluoromethoxy)-5-fluoro-2-methoxy-3-pyridinyl]-2-methyl-1-oxoisoquinoline-5-sulfonamide?
The IUPAC name of N-[6-(difluoromethoxy)-5-fluoro-2-methoxy-3-pyridinyl]-2-methyl-1-oxoisoquinoline-5-sulfonamide (CID 170733332) is N-[6-(difluoromethoxy)-5-fluoro-2-methoxy-3-pyridinyl]-2-methyl-1-oxoisoquinoline-5-sulfonamide.
What is the SMILES notation for N-[6-(difluoromethoxy)-5-fluoro-2-methoxy-3-pyridinyl]-2-methyl-1-oxoisoquinoline-5-sulfonamide?
The canonical SMILES for N-[6-(difluoromethoxy)-5-fluoro-2-methoxy-3-pyridinyl]-2-methyl-1-oxoisoquinoline-5-sulfonamide is COc1nc(OC(F)F)c(F)cc1NS(=O)(=O)c1cccc2c(=O)n(C)ccc12.
What is the InChIKey of N-[6-(difluoromethoxy)-5-fluoro-2-methoxy-3-pyridinyl]-2-methyl-1-oxoisoquinoline-5-sulfonamide?
The InChIKey is JXXSASQTGMRYSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O5S/c1-23-7-6-9-10(16(23)24)4-3-5-13(9)29(25,26)22-12-8-11(18)14(28-17(19)20)21-15(12)27-2/h3-8,17,22H,1-2H3.
What are the key properties of N-[6-(difluoromethoxy)-5-fluoro-2-methoxy-3-pyridinyl]-2-methyl-1-oxoisoquinoline-5-sulfonamide?
N-[6-(difluoromethoxy)-5-fluoro-2-methoxy-3-pyridinyl]-2-methyl-1-oxoisoquinoline-5-sulfonamide has a molecular weight of 429.38 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(difluoromethoxy)-5-fluoro-2-methoxy-3-pyridinyl]-2-methyl-1-oxoisoquinoline-5-sulfonamide is sourced from PubChem (CID 170733332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).