1-[2-bromo-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide

C20H12BrF3N4O2S — CID 86687377

IUPAC1-[2-bromo-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide
SMILESO=S(=O)(Nc1ccncn1)c1ccc2c(-c3ccc(C(F)(F)F)cc3Br)nccc2c1
InChIInChI=1S/C20H12BrF3N4O2S/c21-17-10-13(20(22,23)24)1-3-16(17)19-15-4-2-14(9-12(15)5-8-26-19)31(29,30)28-18-6-7-25-11-27-18/h1-11H,(H,25,27,28)
InChIKeyHRELXNQPVKVZFI-UHFFFAOYSA-N
MW509.31 g/mol
LogP5.27
Rot. Bonds4

About 1-[2-bromo-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide

1-[2-bromo-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide (PubChem CID 86687377) has the molecular formula C20H12BrF3N4O2S and a molecular weight of 509.31 g/mol. Its IUPAC name is 1-[2-bromo-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide.

Molecular Properties

Compound Name1-[2-bromo-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide
PubChem CID86687377
Molecular FormulaC20H12BrF3N4O2S
Molecular Weight509.31 g/mol
Exact Mass507.98
IUPAC Name1-[2-bromo-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide
SMILESO=S(=O)(Nc1ccncn1)c1ccc2c(-c3ccc(C(F)(F)F)cc3Br)nccc2c1
InChIInChI=1S/C20H12BrF3N4O2S/c21-17-10-13(20(22,23)24)1-3-16(17)19-15-4-2-14(9-12(15)5-8-26-19)31(29,30)28-18-6-7-25-11-27-18/h1-11H,(H,25,27,28)
InChIKeyHRELXNQPVKVZFI-UHFFFAOYSA-N
XLogP5.27
TPSA84.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.31
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide?
The IUPAC name of 1-[2-bromo-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide (CID 86687377) is 1-[2-bromo-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide.
What is the SMILES notation for 1-[2-bromo-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide?
The canonical SMILES for 1-[2-bromo-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide is O=S(=O)(Nc1ccncn1)c1ccc2c(-c3ccc(C(F)(F)F)cc3Br)nccc2c1.
What is the InChIKey of 1-[2-bromo-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide?
The InChIKey is HRELXNQPVKVZFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12BrF3N4O2S/c21-17-10-13(20(22,23)24)1-3-16(17)19-15-4-2-14(9-12(15)5-8-26-19)31(29,30)28-18-6-7-25-11-27-18/h1-11H,(H,25,27,28).
What are the key properties of 1-[2-bromo-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide?
1-[2-bromo-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide has a molecular weight of 509.31 g/mol, XLogP of 5.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide is sourced from PubChem (CID 86687377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).