N-[6-chloro-5-(2-methoxyphenoxy)-2-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-2-phenylethenesulfonamide

C25H18ClF3N4O4S — CID 54048256

IUPACN-[6-chloro-5-(2-methoxyphenoxy)-2-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-2-phenylethenesulfonamide
SMILESCOc1ccccc1Oc1c(Cl)nc(-c2ccc(C(F)(F)F)nc2)nc1NS(=O)(=O)C=Cc1ccccc1
InChIInChI=1S/C25H18ClF3N4O4S/c1-36-18-9-5-6-10-19(18)37-21-22(26)31-23(17-11-12-20(30-15-17)25(27,28)29)32-24(21)33-38(34,35)14-13-16-7-3-2-4-8-16/h2-15H,1H3,(H,31,32,33)
InChIKeyLRBNUMAAYOPKLY-UHFFFAOYSA-N
MW562.96 g/mol
LogP6.42
Rot. Bonds8

About N-[6-chloro-5-(2-methoxyphenoxy)-2-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-2-phenylethenesulfonamide

N-[6-chloro-5-(2-methoxyphenoxy)-2-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-2-phenylethenesulfonamide (PubChem CID 54048256) has the molecular formula C25H18ClF3N4O4S and a molecular weight of 562.96 g/mol. Its IUPAC name is N-[6-chloro-5-(2-methoxyphenoxy)-2-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-2-phenylethenesulfonamide.

Molecular Properties

Compound NameN-[6-chloro-5-(2-methoxyphenoxy)-2-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-2-phenylethenesulfonamide
PubChem CID54048256
Molecular FormulaC25H18ClF3N4O4S
Molecular Weight562.96 g/mol
Exact Mass562.07
IUPAC NameN-[6-chloro-5-(2-methoxyphenoxy)-2-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-2-phenylethenesulfonamide
SMILESCOc1ccccc1Oc1c(Cl)nc(-c2ccc(C(F)(F)F)nc2)nc1NS(=O)(=O)C=Cc1ccccc1
InChIInChI=1S/C25H18ClF3N4O4S/c1-36-18-9-5-6-10-19(18)37-21-22(26)31-23(17-11-12-20(30-15-17)25(27,28)29)32-24(21)33-38(34,35)14-13-16-7-3-2-4-8-16/h2-15H,1H3,(H,31,32,33)
InChIKeyLRBNUMAAYOPKLY-UHFFFAOYSA-N
XLogP6.42
TPSA103.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.96
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[6-chloro-5-(2-methoxyphenoxy)-2-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-2-phenylethenesulfonamide?
The IUPAC name of N-[6-chloro-5-(2-methoxyphenoxy)-2-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-2-phenylethenesulfonamide (CID 54048256) is N-[6-chloro-5-(2-methoxyphenoxy)-2-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-2-phenylethenesulfonamide.
What is the SMILES notation for N-[6-chloro-5-(2-methoxyphenoxy)-2-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-2-phenylethenesulfonamide?
The canonical SMILES for N-[6-chloro-5-(2-methoxyphenoxy)-2-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-2-phenylethenesulfonamide is COc1ccccc1Oc1c(Cl)nc(-c2ccc(C(F)(F)F)nc2)nc1NS(=O)(=O)C=Cc1ccccc1.
What is the InChIKey of N-[6-chloro-5-(2-methoxyphenoxy)-2-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-2-phenylethenesulfonamide?
The InChIKey is LRBNUMAAYOPKLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClF3N4O4S/c1-36-18-9-5-6-10-19(18)37-21-22(26)31-23(17-11-12-20(30-15-17)25(27,28)29)32-24(21)33-38(34,35)14-13-16-7-3-2-4-8-16/h2-15H,1H3,(H,31,32,33).
What are the key properties of N-[6-chloro-5-(2-methoxyphenoxy)-2-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-2-phenylethenesulfonamide?
N-[6-chloro-5-(2-methoxyphenoxy)-2-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-2-phenylethenesulfonamide has a molecular weight of 562.96 g/mol, XLogP of 6.42, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-chloro-5-(2-methoxyphenoxy)-2-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-2-phenylethenesulfonamide is sourced from PubChem (CID 54048256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).