5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[2-pyridazin-4-yl-4-[4-(trifluoromethyl)phenyl]phenoxy]-N-pyrimidin-2-ylbenzenesulfonamide

C36H26ClF4N5O5S — CID 58042347

IUPAC5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[2-pyridazin-4-yl-4-[4-(trifluoromethyl)phenyl]phenoxy]-N-pyrimidin-2-ylbenzenesulfonamide
SMILESCOc1ccc(CN(c2ncccn2)S(=O)(=O)c2cc(Cl)c(Oc3ccc(-c4ccc(C(F)(F)F)cc4)cc3-c3ccnnc3)cc2F)c(OC)c1
InChIInChI=1S/C36H26ClF4N5O5S/c1-49-27-10-6-25(32(17-27)50-2)21-46(35-42-13-3-14-43-35)52(47,48)34-18-29(37)33(19-30(34)38)51-31-11-7-23(16-28(31)24-12-15-44-45-20-24)22-4-8-26(9-5-22)36(39,40)41/h3-20H,21H2,1-2H3
InChIKeyXTQUCWAINHJZTG-UHFFFAOYSA-N
MW752.15 g/mol
LogP8.62
Rot. Bonds11

About 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[2-pyridazin-4-yl-4-[4-(trifluoromethyl)phenyl]phenoxy]-N-pyrimidin-2-ylbenzenesulfonamide

5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[2-pyridazin-4-yl-4-[4-(trifluoromethyl)phenyl]phenoxy]-N-pyrimidin-2-ylbenzenesulfonamide (PubChem CID 58042347) has the molecular formula C36H26ClF4N5O5S and a molecular weight of 752.15 g/mol. Its IUPAC name is 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[2-pyridazin-4-yl-4-[4-(trifluoromethyl)phenyl]phenoxy]-N-pyrimidin-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[2-pyridazin-4-yl-4-[4-(trifluoromethyl)phenyl]phenoxy]-N-pyrimidin-2-ylbenzenesulfonamide
PubChem CID58042347
Molecular FormulaC36H26ClF4N5O5S
Molecular Weight752.15 g/mol
Exact Mass751.13
IUPAC Name5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[2-pyridazin-4-yl-4-[4-(trifluoromethyl)phenyl]phenoxy]-N-pyrimidin-2-ylbenzenesulfonamide
SMILESCOc1ccc(CN(c2ncccn2)S(=O)(=O)c2cc(Cl)c(Oc3ccc(-c4ccc(C(F)(F)F)cc4)cc3-c3ccnnc3)cc2F)c(OC)c1
InChIInChI=1S/C36H26ClF4N5O5S/c1-49-27-10-6-25(32(17-27)50-2)21-46(35-42-13-3-14-43-35)52(47,48)34-18-29(37)33(19-30(34)38)51-31-11-7-23(16-28(31)24-12-15-44-45-20-24)22-4-8-26(9-5-22)36(39,40)41/h3-20H,21H2,1-2H3
InChIKeyXTQUCWAINHJZTG-UHFFFAOYSA-N
XLogP8.62
TPSA116.63 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.15
LogP ≤ 58.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

3-[5-[2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,3,4-thiadiazol-2-yl)sulfamoyl]-5-fluorophenoxy]-5-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]azetidine-1-carboxylic acid
CID 66653732
5-chloro-4-[4-chloro-5-(2-fluorophenyl)-2-pyridazin-4-ylphenoxy]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 58042249
tert-butyl 3-[5-[2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,3,4-thiadiazol-2-yl)sulfamoyl]-5-fluorophenoxy]-5-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]azetidine-1-carboxylate
CID 58042295
(1S)-1-[2-(4-chlorophenyl)-4-(trifluoromethyl)phenyl]-N-[(2,4-dimethoxyphenyl)methyl]-N-pyrimidin-2-yl-2,3-dihydro-1H-indene-5-sulfonamide
CID 154031706
5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[2-[(E)-3-(dimethylamino)prop-2-enoyl]-4-[2-(trifluoromethyl)phenyl]phenoxy]-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 58042265
5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[2-[3-nitro-1-(oxan-2-yl)pyrazol-4-yl]-4-[3-(trifluoromethyl)phenyl]phenoxy]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 58042261
5-chloro-2-fluoro-4-[2-pyridazin-4-yl-4-[6-(trifluoromethyl)-3-pyridinyl]phenoxy]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 56601583
(4R)-4-[tert-butyl(dimethyl)silyl]oxy-N-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide
CID 140925168
[(1S,2S,5S)-2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-pyrimidin-4-ylsulfamoyl]-5-fluorophenoxy]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-(1-methylazetidin-3-yl)carbamic acid
CID 139433589
5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[(2S)-2-(dimethylamino)cyclohexyl]oxy-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134429706
3-cyano-N-[(2,4-dimethoxyphenyl)methyl]-4-[2-methoxy-5-(trifluoromethyl)phenoxy]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 118342769
5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[[(1S,2S,4S)-2-(methylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-N-pyridin-4-ylbenzenesulfonamide
CID 139448697

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[2-pyridazin-4-yl-4-[4-(trifluoromethyl)phenyl]phenoxy]-N-pyrimidin-2-ylbenzenesulfonamide?
The IUPAC name of 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[2-pyridazin-4-yl-4-[4-(trifluoromethyl)phenyl]phenoxy]-N-pyrimidin-2-ylbenzenesulfonamide (CID 58042347) is 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[2-pyridazin-4-yl-4-[4-(trifluoromethyl)phenyl]phenoxy]-N-pyrimidin-2-ylbenzenesulfonamide.
What is the SMILES notation for 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[2-pyridazin-4-yl-4-[4-(trifluoromethyl)phenyl]phenoxy]-N-pyrimidin-2-ylbenzenesulfonamide?
The canonical SMILES for 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[2-pyridazin-4-yl-4-[4-(trifluoromethyl)phenyl]phenoxy]-N-pyrimidin-2-ylbenzenesulfonamide is COc1ccc(CN(c2ncccn2)S(=O)(=O)c2cc(Cl)c(Oc3ccc(-c4ccc(C(F)(F)F)cc4)cc3-c3ccnnc3)cc2F)c(OC)c1.
What is the InChIKey of 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[2-pyridazin-4-yl-4-[4-(trifluoromethyl)phenyl]phenoxy]-N-pyrimidin-2-ylbenzenesulfonamide?
The InChIKey is XTQUCWAINHJZTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H26ClF4N5O5S/c1-49-27-10-6-25(32(17-27)50-2)21-46(35-42-13-3-14-43-35)52(47,48)34-18-29(37)33(19-30(34)38)51-31-11-7-23(16-28(31)24-12-15-44-45-20-24)22-4-8-26(9-5-22)36(39,40)41/h3-20H,21H2,1-2H3.
What are the key properties of 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[2-pyridazin-4-yl-4-[4-(trifluoromethyl)phenyl]phenoxy]-N-pyrimidin-2-ylbenzenesulfonamide?
5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[2-pyridazin-4-yl-4-[4-(trifluoromethyl)phenyl]phenoxy]-N-pyrimidin-2-ylbenzenesulfonamide has a molecular weight of 752.15 g/mol, XLogP of 8.62, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[2-pyridazin-4-yl-4-[4-(trifluoromethyl)phenyl]phenoxy]-N-pyrimidin-2-ylbenzenesulfonamide is sourced from PubChem (CID 58042347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).