1-(4,5-difluoro-2-methoxyphenyl)-N-pyrimidin-4-ylisoquinoline-6-sulfonamide

C20H14F2N4O3S — CID 71585331

IUPAC1-(4,5-difluoro-2-methoxyphenyl)-N-pyrimidin-4-ylisoquinoline-6-sulfonamide
SMILESCOc1cc(F)c(F)cc1-c1nccc2cc(S(=O)(=O)Nc3ccncn3)ccc12
InChIInChI=1S/C20H14F2N4O3S/c1-29-18-10-17(22)16(21)9-15(18)20-14-3-2-13(8-12(14)4-7-24-20)30(27,28)26-19-5-6-23-11-25-19/h2-11H,1H3,(H,23,25,26)
InChIKeyVERKMCXVBCQKPP-UHFFFAOYSA-N
MW428.42 g/mol
LogP3.78
Rot. Bonds5

About 1-(4,5-difluoro-2-methoxyphenyl)-N-pyrimidin-4-ylisoquinoline-6-sulfonamide

1-(4,5-difluoro-2-methoxyphenyl)-N-pyrimidin-4-ylisoquinoline-6-sulfonamide (PubChem CID 71585331) has the molecular formula C20H14F2N4O3S and a molecular weight of 428.42 g/mol. Its IUPAC name is 1-(4,5-difluoro-2-methoxyphenyl)-N-pyrimidin-4-ylisoquinoline-6-sulfonamide.

Molecular Properties

Compound Name1-(4,5-difluoro-2-methoxyphenyl)-N-pyrimidin-4-ylisoquinoline-6-sulfonamide
PubChem CID71585331
Molecular FormulaC20H14F2N4O3S
Molecular Weight428.42 g/mol
Exact Mass428.08
IUPAC Name1-(4,5-difluoro-2-methoxyphenyl)-N-pyrimidin-4-ylisoquinoline-6-sulfonamide
SMILESCOc1cc(F)c(F)cc1-c1nccc2cc(S(=O)(=O)Nc3ccncn3)ccc12
InChIInChI=1S/C20H14F2N4O3S/c1-29-18-10-17(22)16(21)9-15(18)20-14-3-2-13(8-12(14)4-7-24-20)30(27,28)26-19-5-6-23-11-25-19/h2-11H,1H3,(H,23,25,26)
InChIKeyVERKMCXVBCQKPP-UHFFFAOYSA-N
XLogP3.78
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.42
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4,5-difluoro-2-methoxyphenyl)-N-pyrimidin-4-ylisoquinoline-6-sulfonamide?
The IUPAC name of 1-(4,5-difluoro-2-methoxyphenyl)-N-pyrimidin-4-ylisoquinoline-6-sulfonamide (CID 71585331) is 1-(4,5-difluoro-2-methoxyphenyl)-N-pyrimidin-4-ylisoquinoline-6-sulfonamide.
What is the SMILES notation for 1-(4,5-difluoro-2-methoxyphenyl)-N-pyrimidin-4-ylisoquinoline-6-sulfonamide?
The canonical SMILES for 1-(4,5-difluoro-2-methoxyphenyl)-N-pyrimidin-4-ylisoquinoline-6-sulfonamide is COc1cc(F)c(F)cc1-c1nccc2cc(S(=O)(=O)Nc3ccncn3)ccc12.
What is the InChIKey of 1-(4,5-difluoro-2-methoxyphenyl)-N-pyrimidin-4-ylisoquinoline-6-sulfonamide?
The InChIKey is VERKMCXVBCQKPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F2N4O3S/c1-29-18-10-17(22)16(21)9-15(18)20-14-3-2-13(8-12(14)4-7-24-20)30(27,28)26-19-5-6-23-11-25-19/h2-11H,1H3,(H,23,25,26).
What are the key properties of 1-(4,5-difluoro-2-methoxyphenyl)-N-pyrimidin-4-ylisoquinoline-6-sulfonamide?
1-(4,5-difluoro-2-methoxyphenyl)-N-pyrimidin-4-ylisoquinoline-6-sulfonamide has a molecular weight of 428.42 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-difluoro-2-methoxyphenyl)-N-pyrimidin-4-ylisoquinoline-6-sulfonamide is sourced from PubChem (CID 71585331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).