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

C26H21F3N4O5S — CID 54107966

IUPACN-[6-methoxy-5-(2-methoxyphenoxy)-2-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-2-phenylethenesulfonamide
SMILESCOc1ccccc1Oc1c(NS(=O)(=O)C=Cc2ccccc2)nc(-c2ccc(C(F)(F)F)nc2)nc1OC
InChIInChI=1S/C26H21F3N4O5S/c1-36-19-10-6-7-11-20(19)38-22-24(33-39(34,35)15-14-17-8-4-3-5-9-17)31-23(32-25(22)37-2)18-12-13-21(30-16-18)26(27,28)29/h3-16H,1-2H3,(H,31,32,33)
InChIKeyNFCJDRIVSOQVQC-UHFFFAOYSA-N
MW558.54 g/mol
LogP5.78
Rot. Bonds9

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

N-[6-methoxy-5-(2-methoxyphenoxy)-2-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-2-phenylethenesulfonamide (PubChem CID 54107966) has the molecular formula C26H21F3N4O5S and a molecular weight of 558.54 g/mol. Its IUPAC name is N-[6-methoxy-5-(2-methoxyphenoxy)-2-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-2-phenylethenesulfonamide.

Molecular Properties

Compound NameN-[6-methoxy-5-(2-methoxyphenoxy)-2-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-2-phenylethenesulfonamide
PubChem CID54107966
Molecular FormulaC26H21F3N4O5S
Molecular Weight558.54 g/mol
Exact Mass558.12
IUPAC NameN-[6-methoxy-5-(2-methoxyphenoxy)-2-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-2-phenylethenesulfonamide
SMILESCOc1ccccc1Oc1c(NS(=O)(=O)C=Cc2ccccc2)nc(-c2ccc(C(F)(F)F)nc2)nc1OC
InChIInChI=1S/C26H21F3N4O5S/c1-36-19-10-6-7-11-20(19)38-22-24(33-39(34,35)15-14-17-8-4-3-5-9-17)31-23(32-25(22)37-2)18-12-13-21(30-16-18)26(27,28)29/h3-16H,1-2H3,(H,31,32,33)
InChIKeyNFCJDRIVSOQVQC-UHFFFAOYSA-N
XLogP5.78
TPSA112.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.54
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[6-methoxy-5-(2-methoxyphenoxy)-2-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-2-phenylethenesulfonamide?
The IUPAC name of N-[6-methoxy-5-(2-methoxyphenoxy)-2-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-2-phenylethenesulfonamide (CID 54107966) is N-[6-methoxy-5-(2-methoxyphenoxy)-2-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-2-phenylethenesulfonamide.
What is the SMILES notation for N-[6-methoxy-5-(2-methoxyphenoxy)-2-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-2-phenylethenesulfonamide?
The canonical SMILES for N-[6-methoxy-5-(2-methoxyphenoxy)-2-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-2-phenylethenesulfonamide is COc1ccccc1Oc1c(NS(=O)(=O)C=Cc2ccccc2)nc(-c2ccc(C(F)(F)F)nc2)nc1OC.
What is the InChIKey of N-[6-methoxy-5-(2-methoxyphenoxy)-2-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-2-phenylethenesulfonamide?
The InChIKey is NFCJDRIVSOQVQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N4O5S/c1-36-19-10-6-7-11-20(19)38-22-24(33-39(34,35)15-14-17-8-4-3-5-9-17)31-23(32-25(22)37-2)18-12-13-21(30-16-18)26(27,28)29/h3-16H,1-2H3,(H,31,32,33).
What are the key properties of N-[6-methoxy-5-(2-methoxyphenoxy)-2-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-2-phenylethenesulfonamide?
N-[6-methoxy-5-(2-methoxyphenoxy)-2-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-2-phenylethenesulfonamide has a molecular weight of 558.54 g/mol, XLogP of 5.78, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-methoxy-5-(2-methoxyphenoxy)-2-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-2-phenylethenesulfonamide is sourced from PubChem (CID 54107966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).