N-[6-chloro-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]-2-(2,3,4-trifluorophenyl)ethenesulfonamide

C23H15ClF3N5O4S — CID 173278557

IUPACN-[6-chloro-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]-2-(2,3,4-trifluorophenyl)ethenesulfonamide
SMILESCOc1ccccc1Oc1c(Cl)nc(-c2ncccn2)nc1NS(=O)(=O)C=Cc1ccc(F)c(F)c1F
InChIInChI=1S/C23H15ClF3N5O4S/c1-35-15-5-2-3-6-16(15)36-19-20(24)30-23(22-28-10-4-11-29-22)31-21(19)32-37(33,34)12-9-13-7-8-14(25)18(27)17(13)26/h2-12H,1H3,(H,30,31,32)
InChIKeyLPUYVVCYETVATN-UHFFFAOYSA-N
MW549.92 g/mol
LogP5.22
Rot. Bonds8

About N-[6-chloro-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]-2-(2,3,4-trifluorophenyl)ethenesulfonamide

N-[6-chloro-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]-2-(2,3,4-trifluorophenyl)ethenesulfonamide (PubChem CID 173278557) has the molecular formula C23H15ClF3N5O4S and a molecular weight of 549.92 g/mol. Its IUPAC name is N-[6-chloro-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]-2-(2,3,4-trifluorophenyl)ethenesulfonamide.

Molecular Properties

Compound NameN-[6-chloro-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]-2-(2,3,4-trifluorophenyl)ethenesulfonamide
PubChem CID173278557
Molecular FormulaC23H15ClF3N5O4S
Molecular Weight549.92 g/mol
Exact Mass549.05
IUPAC NameN-[6-chloro-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]-2-(2,3,4-trifluorophenyl)ethenesulfonamide
SMILESCOc1ccccc1Oc1c(Cl)nc(-c2ncccn2)nc1NS(=O)(=O)C=Cc1ccc(F)c(F)c1F
InChIInChI=1S/C23H15ClF3N5O4S/c1-35-15-5-2-3-6-16(15)36-19-20(24)30-23(22-28-10-4-11-29-22)31-21(19)32-37(33,34)12-9-13-7-8-14(25)18(27)17(13)26/h2-12H,1H3,(H,30,31,32)
InChIKeyLPUYVVCYETVATN-UHFFFAOYSA-N
XLogP5.22
TPSA116.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.92
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[6-chloro-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]-2-(2,3,4-trifluorophenyl)ethenesulfonamide?
The IUPAC name of N-[6-chloro-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]-2-(2,3,4-trifluorophenyl)ethenesulfonamide (CID 173278557) is N-[6-chloro-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]-2-(2,3,4-trifluorophenyl)ethenesulfonamide.
What is the SMILES notation for N-[6-chloro-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]-2-(2,3,4-trifluorophenyl)ethenesulfonamide?
The canonical SMILES for N-[6-chloro-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]-2-(2,3,4-trifluorophenyl)ethenesulfonamide is COc1ccccc1Oc1c(Cl)nc(-c2ncccn2)nc1NS(=O)(=O)C=Cc1ccc(F)c(F)c1F.
What is the InChIKey of N-[6-chloro-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]-2-(2,3,4-trifluorophenyl)ethenesulfonamide?
The InChIKey is LPUYVVCYETVATN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClF3N5O4S/c1-35-15-5-2-3-6-16(15)36-19-20(24)30-23(22-28-10-4-11-29-22)31-21(19)32-37(33,34)12-9-13-7-8-14(25)18(27)17(13)26/h2-12H,1H3,(H,30,31,32).
What are the key properties of N-[6-chloro-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]-2-(2,3,4-trifluorophenyl)ethenesulfonamide?
N-[6-chloro-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]-2-(2,3,4-trifluorophenyl)ethenesulfonamide has a molecular weight of 549.92 g/mol, XLogP of 5.22, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-chloro-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]-2-(2,3,4-trifluorophenyl)ethenesulfonamide is sourced from PubChem (CID 173278557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).