1-[4-(3-fluorophenyl)phenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide

C25H17FN4O2S — CID 86687676

IUPAC1-[4-(3-fluorophenyl)phenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide
SMILESO=S(=O)(Nc1ccncn1)c1ccc2c(-c3ccc(-c4cccc(F)c4)cc3)nccc2c1
InChIInChI=1S/C25H17FN4O2S/c26-21-3-1-2-19(14-21)17-4-6-18(7-5-17)25-23-9-8-22(15-20(23)10-13-28-25)33(31,32)30-24-11-12-27-16-29-24/h1-16H,(H,27,29,30)
InChIKeyDIGLGRYVBCBGAQ-UHFFFAOYSA-N
MW456.50 g/mol
LogP5.30
Rot. Bonds5

About 1-[4-(3-fluorophenyl)phenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide

1-[4-(3-fluorophenyl)phenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide (PubChem CID 86687676) has the molecular formula C25H17FN4O2S and a molecular weight of 456.50 g/mol. Its IUPAC name is 1-[4-(3-fluorophenyl)phenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide.

Molecular Properties

Compound Name1-[4-(3-fluorophenyl)phenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide
PubChem CID86687676
Molecular FormulaC25H17FN4O2S
Molecular Weight456.50 g/mol
Exact Mass456.11
IUPAC Name1-[4-(3-fluorophenyl)phenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide
SMILESO=S(=O)(Nc1ccncn1)c1ccc2c(-c3ccc(-c4cccc(F)c4)cc3)nccc2c1
InChIInChI=1S/C25H17FN4O2S/c26-21-3-1-2-19(14-21)17-4-6-18(7-5-17)25-23-9-8-22(15-20(23)10-13-28-25)33(31,32)30-24-11-12-27-16-29-24/h1-16H,(H,27,29,30)
InChIKeyDIGLGRYVBCBGAQ-UHFFFAOYSA-N
XLogP5.30
TPSA84.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.50
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-fluorophenyl)phenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide?
The IUPAC name of 1-[4-(3-fluorophenyl)phenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide (CID 86687676) is 1-[4-(3-fluorophenyl)phenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide.
What is the SMILES notation for 1-[4-(3-fluorophenyl)phenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide?
The canonical SMILES for 1-[4-(3-fluorophenyl)phenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide is O=S(=O)(Nc1ccncn1)c1ccc2c(-c3ccc(-c4cccc(F)c4)cc3)nccc2c1.
What is the InChIKey of 1-[4-(3-fluorophenyl)phenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide?
The InChIKey is DIGLGRYVBCBGAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17FN4O2S/c26-21-3-1-2-19(14-21)17-4-6-18(7-5-17)25-23-9-8-22(15-20(23)10-13-28-25)33(31,32)30-24-11-12-27-16-29-24/h1-16H,(H,27,29,30).
What are the key properties of 1-[4-(3-fluorophenyl)phenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide?
1-[4-(3-fluorophenyl)phenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide has a molecular weight of 456.50 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-fluorophenyl)phenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide is sourced from PubChem (CID 86687676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).