N-[2-(6-quinolin-7-yloxypyrimidin-4-yl)-3-(trifluoromethyl)phenyl]benzenesulfonamide

C26H17F3N4O3S — CID 23136770

IUPACN-[2-(6-quinolin-7-yloxypyrimidin-4-yl)-3-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1cccc(C(F)(F)F)c1-c1cc(Oc2ccc3cccnc3c2)ncn1)c1ccccc1
InChIInChI=1S/C26H17F3N4O3S/c27-26(28,29)20-9-4-10-21(33-37(34,35)19-7-2-1-3-8-19)25(20)23-15-24(32-16-31-23)36-18-12-11-17-6-5-13-30-22(17)14-18/h1-16,33H
InChIKeyOXMKZDFBWNQSTJ-UHFFFAOYSA-N
MW522.51 g/mol
LogP6.30
Rot. Bonds6

About N-[2-(6-quinolin-7-yloxypyrimidin-4-yl)-3-(trifluoromethyl)phenyl]benzenesulfonamide

N-[2-(6-quinolin-7-yloxypyrimidin-4-yl)-3-(trifluoromethyl)phenyl]benzenesulfonamide (PubChem CID 23136770) has the molecular formula C26H17F3N4O3S and a molecular weight of 522.51 g/mol. Its IUPAC name is N-[2-(6-quinolin-7-yloxypyrimidin-4-yl)-3-(trifluoromethyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-(6-quinolin-7-yloxypyrimidin-4-yl)-3-(trifluoromethyl)phenyl]benzenesulfonamide
PubChem CID23136770
Molecular FormulaC26H17F3N4O3S
Molecular Weight522.51 g/mol
Exact Mass522.10
IUPAC NameN-[2-(6-quinolin-7-yloxypyrimidin-4-yl)-3-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1cccc(C(F)(F)F)c1-c1cc(Oc2ccc3cccnc3c2)ncn1)c1ccccc1
InChIInChI=1S/C26H17F3N4O3S/c27-26(28,29)20-9-4-10-21(33-37(34,35)19-7-2-1-3-8-19)25(20)23-15-24(32-16-31-23)36-18-12-11-17-6-5-13-30-22(17)14-18/h1-16,33H
InChIKeyOXMKZDFBWNQSTJ-UHFFFAOYSA-N
XLogP6.30
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.51
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(6-quinolin-7-yloxypyrimidin-4-yl)-3-(trifluoromethyl)phenyl]benzenesulfonamide?
The IUPAC name of N-[2-(6-quinolin-7-yloxypyrimidin-4-yl)-3-(trifluoromethyl)phenyl]benzenesulfonamide (CID 23136770) is N-[2-(6-quinolin-7-yloxypyrimidin-4-yl)-3-(trifluoromethyl)phenyl]benzenesulfonamide.
What is the SMILES notation for N-[2-(6-quinolin-7-yloxypyrimidin-4-yl)-3-(trifluoromethyl)phenyl]benzenesulfonamide?
The canonical SMILES for N-[2-(6-quinolin-7-yloxypyrimidin-4-yl)-3-(trifluoromethyl)phenyl]benzenesulfonamide is O=S(=O)(Nc1cccc(C(F)(F)F)c1-c1cc(Oc2ccc3cccnc3c2)ncn1)c1ccccc1.
What is the InChIKey of N-[2-(6-quinolin-7-yloxypyrimidin-4-yl)-3-(trifluoromethyl)phenyl]benzenesulfonamide?
The InChIKey is OXMKZDFBWNQSTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F3N4O3S/c27-26(28,29)20-9-4-10-21(33-37(34,35)19-7-2-1-3-8-19)25(20)23-15-24(32-16-31-23)36-18-12-11-17-6-5-13-30-22(17)14-18/h1-16,33H.
What are the key properties of N-[2-(6-quinolin-7-yloxypyrimidin-4-yl)-3-(trifluoromethyl)phenyl]benzenesulfonamide?
N-[2-(6-quinolin-7-yloxypyrimidin-4-yl)-3-(trifluoromethyl)phenyl]benzenesulfonamide has a molecular weight of 522.51 g/mol, XLogP of 6.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6-quinolin-7-yloxypyrimidin-4-yl)-3-(trifluoromethyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 23136770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).