5-[2-bromo-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-yl-3,4-dihydro-1H-isoquinoline-2-sulfonamide

C20H16BrF3N4O2S — CID 71737226

IUPAC5-[2-bromo-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-yl-3,4-dihydro-1H-isoquinoline-2-sulfonamide
SMILESO=S(=O)(Nc1ccncn1)N1CCc2c(cccc2-c2ccc(C(F)(F)F)cc2Br)C1
InChIInChI=1S/C20H16BrF3N4O2S/c21-18-10-14(20(22,23)24)4-5-17(18)16-3-1-2-13-11-28(9-7-15(13)16)31(29,30)27-19-6-8-25-12-26-19/h1-6,8,10,12H,7,9,11H2,(H,25,26,27)
InChIKeyOSFBKXXIDNUQDG-UHFFFAOYSA-N
MW513.34 g/mol
LogP4.64
Rot. Bonds4

About 5-[2-bromo-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-yl-3,4-dihydro-1H-isoquinoline-2-sulfonamide

5-[2-bromo-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-yl-3,4-dihydro-1H-isoquinoline-2-sulfonamide (PubChem CID 71737226) has the molecular formula C20H16BrF3N4O2S and a molecular weight of 513.34 g/mol. Its IUPAC name is 5-[2-bromo-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-yl-3,4-dihydro-1H-isoquinoline-2-sulfonamide.

Molecular Properties

Compound Name5-[2-bromo-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-yl-3,4-dihydro-1H-isoquinoline-2-sulfonamide
PubChem CID71737226
Molecular FormulaC20H16BrF3N4O2S
Molecular Weight513.34 g/mol
Exact Mass512.01
IUPAC Name5-[2-bromo-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-yl-3,4-dihydro-1H-isoquinoline-2-sulfonamide
SMILESO=S(=O)(Nc1ccncn1)N1CCc2c(cccc2-c2ccc(C(F)(F)F)cc2Br)C1
InChIInChI=1S/C20H16BrF3N4O2S/c21-18-10-14(20(22,23)24)4-5-17(18)16-3-1-2-13-11-28(9-7-15(13)16)31(29,30)27-19-6-8-25-12-26-19/h1-6,8,10,12H,7,9,11H2,(H,25,26,27)
InChIKeyOSFBKXXIDNUQDG-UHFFFAOYSA-N
XLogP4.64
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.34
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2-bromo-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-yl-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
The IUPAC name of 5-[2-bromo-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-yl-3,4-dihydro-1H-isoquinoline-2-sulfonamide (CID 71737226) is 5-[2-bromo-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-yl-3,4-dihydro-1H-isoquinoline-2-sulfonamide.
What is the SMILES notation for 5-[2-bromo-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-yl-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
The canonical SMILES for 5-[2-bromo-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-yl-3,4-dihydro-1H-isoquinoline-2-sulfonamide is O=S(=O)(Nc1ccncn1)N1CCc2c(cccc2-c2ccc(C(F)(F)F)cc2Br)C1.
What is the InChIKey of 5-[2-bromo-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-yl-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
The InChIKey is OSFBKXXIDNUQDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrF3N4O2S/c21-18-10-14(20(22,23)24)4-5-17(18)16-3-1-2-13-11-28(9-7-15(13)16)31(29,30)27-19-6-8-25-12-26-19/h1-6,8,10,12H,7,9,11H2,(H,25,26,27).
What are the key properties of 5-[2-bromo-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-yl-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
5-[2-bromo-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-yl-3,4-dihydro-1H-isoquinoline-2-sulfonamide has a molecular weight of 513.34 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-bromo-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-yl-3,4-dihydro-1H-isoquinoline-2-sulfonamide is sourced from PubChem (CID 71737226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).