N-(6-methoxypyrimidin-4-yl)-1-[2-methoxy-4-(trifluoromethyl)phenyl]isoquinoline-6-sulfonamide

C22H17F3N4O4S — CID 71585533

IUPACN-(6-methoxypyrimidin-4-yl)-1-[2-methoxy-4-(trifluoromethyl)phenyl]isoquinoline-6-sulfonamide
SMILESCOc1cc(NS(=O)(=O)c2ccc3c(-c4ccc(C(F)(F)F)cc4OC)nccc3c2)ncn1
InChIInChI=1S/C22H17F3N4O4S/c1-32-18-10-14(22(23,24)25)3-5-17(18)21-16-6-4-15(9-13(16)7-8-26-21)34(30,31)29-19-11-20(33-2)28-12-27-19/h3-12H,1-2H3,(H,27,28,29)
InChIKeyVAQAXXZGKYMEFP-UHFFFAOYSA-N
MW490.46 g/mol
LogP4.53
Rot. Bonds6

About N-(6-methoxypyrimidin-4-yl)-1-[2-methoxy-4-(trifluoromethyl)phenyl]isoquinoline-6-sulfonamide

N-(6-methoxypyrimidin-4-yl)-1-[2-methoxy-4-(trifluoromethyl)phenyl]isoquinoline-6-sulfonamide (PubChem CID 71585533) has the molecular formula C22H17F3N4O4S and a molecular weight of 490.46 g/mol. Its IUPAC name is N-(6-methoxypyrimidin-4-yl)-1-[2-methoxy-4-(trifluoromethyl)phenyl]isoquinoline-6-sulfonamide.

Molecular Properties

Compound NameN-(6-methoxypyrimidin-4-yl)-1-[2-methoxy-4-(trifluoromethyl)phenyl]isoquinoline-6-sulfonamide
PubChem CID71585533
Molecular FormulaC22H17F3N4O4S
Molecular Weight490.46 g/mol
Exact Mass490.09
IUPAC NameN-(6-methoxypyrimidin-4-yl)-1-[2-methoxy-4-(trifluoromethyl)phenyl]isoquinoline-6-sulfonamide
SMILESCOc1cc(NS(=O)(=O)c2ccc3c(-c4ccc(C(F)(F)F)cc4OC)nccc3c2)ncn1
InChIInChI=1S/C22H17F3N4O4S/c1-32-18-10-14(22(23,24)25)3-5-17(18)21-16-6-4-15(9-13(16)7-8-26-21)34(30,31)29-19-11-20(33-2)28-12-27-19/h3-12H,1-2H3,(H,27,28,29)
InChIKeyVAQAXXZGKYMEFP-UHFFFAOYSA-N
XLogP4.53
TPSA103.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.46
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(6-methoxypyrimidin-4-yl)-1-[2-methoxy-4-(trifluoromethyl)phenyl]isoquinoline-6-sulfonamide?
The IUPAC name of N-(6-methoxypyrimidin-4-yl)-1-[2-methoxy-4-(trifluoromethyl)phenyl]isoquinoline-6-sulfonamide (CID 71585533) is N-(6-methoxypyrimidin-4-yl)-1-[2-methoxy-4-(trifluoromethyl)phenyl]isoquinoline-6-sulfonamide.
What is the SMILES notation for N-(6-methoxypyrimidin-4-yl)-1-[2-methoxy-4-(trifluoromethyl)phenyl]isoquinoline-6-sulfonamide?
The canonical SMILES for N-(6-methoxypyrimidin-4-yl)-1-[2-methoxy-4-(trifluoromethyl)phenyl]isoquinoline-6-sulfonamide is COc1cc(NS(=O)(=O)c2ccc3c(-c4ccc(C(F)(F)F)cc4OC)nccc3c2)ncn1.
What is the InChIKey of N-(6-methoxypyrimidin-4-yl)-1-[2-methoxy-4-(trifluoromethyl)phenyl]isoquinoline-6-sulfonamide?
The InChIKey is VAQAXXZGKYMEFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N4O4S/c1-32-18-10-14(22(23,24)25)3-5-17(18)21-16-6-4-15(9-13(16)7-8-26-21)34(30,31)29-19-11-20(33-2)28-12-27-19/h3-12H,1-2H3,(H,27,28,29).
What are the key properties of N-(6-methoxypyrimidin-4-yl)-1-[2-methoxy-4-(trifluoromethyl)phenyl]isoquinoline-6-sulfonamide?
N-(6-methoxypyrimidin-4-yl)-1-[2-methoxy-4-(trifluoromethyl)phenyl]isoquinoline-6-sulfonamide has a molecular weight of 490.46 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methoxypyrimidin-4-yl)-1-[2-methoxy-4-(trifluoromethyl)phenyl]isoquinoline-6-sulfonamide is sourced from PubChem (CID 71585533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).