3-(dimethylsulfamoyl)-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;3-methyl-N-[3-pyrimidin-5-yloxy-5-(trifluoromethyl)phenyl]benzamide

C38H31F4N7O6S — CID 159213971

IUPAC3-(dimethylsulfamoyl)-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;3-methyl-N-[3-pyrimidin-5-yloxy-5-(trifluoromethyl)phenyl]benzamide
SMILESCN(C)S(=O)(=O)c1cccc(C(=O)Nc2cc(F)cc(Oc3cncnc3)c2)c1.Cc1cccc(C(=O)Nc2cc(Oc3cncnc3)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C19H14F3N3O2.C19H17FN4O4S/c1-12-3-2-4-13(5-12)18(26)25-15-6-14(19(20,21)22)7-16(8-15)27-17-9-23-11-24-10-17;1-24(2)29(26,27)18-5-3-4-13(6-18)19(25)23-15-7-14(20)8-16(9-15)28-17-10-21-12-22-11-17/h2-11H,1H3,(H,25,26);3-12H,1-2H3,(H,23,25)
InChIKeyKQVKOHXGHOTOKX-UHFFFAOYSA-N
MW789.77 g/mol
LogP7.76
Rot. Bonds10

About 3-(dimethylsulfamoyl)-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;3-methyl-N-[3-pyrimidin-5-yloxy-5-(trifluoromethyl)phenyl]benzamide

3-(dimethylsulfamoyl)-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;3-methyl-N-[3-pyrimidin-5-yloxy-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 159213971) has the molecular formula C38H31F4N7O6S and a molecular weight of 789.77 g/mol. Its IUPAC name is 3-(dimethylsulfamoyl)-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;3-methyl-N-[3-pyrimidin-5-yloxy-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-(dimethylsulfamoyl)-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;3-methyl-N-[3-pyrimidin-5-yloxy-5-(trifluoromethyl)phenyl]benzamide
PubChem CID159213971
Molecular FormulaC38H31F4N7O6S
Molecular Weight789.77 g/mol
Exact Mass789.20
IUPAC Name3-(dimethylsulfamoyl)-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;3-methyl-N-[3-pyrimidin-5-yloxy-5-(trifluoromethyl)phenyl]benzamide
SMILESCN(C)S(=O)(=O)c1cccc(C(=O)Nc2cc(F)cc(Oc3cncnc3)c2)c1.Cc1cccc(C(=O)Nc2cc(Oc3cncnc3)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C19H14F3N3O2.C19H17FN4O4S/c1-12-3-2-4-13(5-12)18(26)25-15-6-14(19(20,21)22)7-16(8-15)27-17-9-23-11-24-10-17;1-24(2)29(26,27)18-5-3-4-13(6-18)19(25)23-15-7-14(20)8-16(9-15)28-17-10-21-12-22-11-17/h2-11H,1H3,(H,25,26);3-12H,1-2H3,(H,23,25)
InChIKeyKQVKOHXGHOTOKX-UHFFFAOYSA-N
XLogP7.76
TPSA165.60 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.77
LogP ≤ 57.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide;3-methyl-N-(3-pyrimidin-5-yloxyphenyl)benzamide
CID 123377102
3-(dimethylsulfamoyl)-N-[4-(4-methylphenoxy)phenyl]benzamide
CID 4800647
3-chloro-N-[3-pyridin-3-yloxy-5-(trifluoromethyl)phenyl]benzamide
CID 58337701
3-cyano-N-[3-pyridin-3-yloxy-5-(trifluoromethyl)phenyl]benzamide
CID 58337556
2-[5-[3-[(3-fluorobenzoyl)amino]-5-(methylamino)phenoxy]pyrimidin-1-ium-1-yl]-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-5-(trifluoromethoxy)benzamide
CID 123843045
[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 2337896
N-[3-[(5-chloro-3-pyridinyl)oxy]phenyl]-3-methylbenzamide;N-(3,4-difluoro-5-pyrimidin-5-yloxyphenyl)-5-methylpyridine-2-carboxamide;4-ethoxy-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)pyridine-2-carboxamide;3-ethynyl-N-[3-pyrimidin-5-yloxy-5-(trifluoromethyl)phenyl]benzamide;3-methyl-N-[3-[[5-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]benzamide
CID 159281341
N-(6-bromo-3-pyridinyl)-3-(dimethylsulfamoyl)benzamide
CID 110614688
3-[5-[3-cyano-5-[(3-fluorobenzoyl)amino]phenoxy]pyrimidin-1-ium-1-yl]-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-5-(trifluoromethoxy)benzamide
CID 123467811
N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-3-(dimethylsulfamoyl)benzamide
CID 100625475
3-[(4-methoxyphenyl)-methylsulfamoyl]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 26087855
3-(diethylsulfamoyl)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 2666414

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylsulfamoyl)-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;3-methyl-N-[3-pyrimidin-5-yloxy-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-(dimethylsulfamoyl)-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;3-methyl-N-[3-pyrimidin-5-yloxy-5-(trifluoromethyl)phenyl]benzamide (CID 159213971) is 3-(dimethylsulfamoyl)-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;3-methyl-N-[3-pyrimidin-5-yloxy-5-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-(dimethylsulfamoyl)-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;3-methyl-N-[3-pyrimidin-5-yloxy-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-(dimethylsulfamoyl)-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;3-methyl-N-[3-pyrimidin-5-yloxy-5-(trifluoromethyl)phenyl]benzamide is CN(C)S(=O)(=O)c1cccc(C(=O)Nc2cc(F)cc(Oc3cncnc3)c2)c1.Cc1cccc(C(=O)Nc2cc(Oc3cncnc3)cc(C(F)(F)F)c2)c1.
What is the InChIKey of 3-(dimethylsulfamoyl)-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;3-methyl-N-[3-pyrimidin-5-yloxy-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is KQVKOHXGHOTOKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N3O2.C19H17FN4O4S/c1-12-3-2-4-13(5-12)18(26)25-15-6-14(19(20,21)22)7-16(8-15)27-17-9-23-11-24-10-17;1-24(2)29(26,27)18-5-3-4-13(6-18)19(25)23-15-7-14(20)8-16(9-15)28-17-10-21-12-22-11-17/h2-11H,1H3,(H,25,26);3-12H,1-2H3,(H,23,25).
What are the key properties of 3-(dimethylsulfamoyl)-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;3-methyl-N-[3-pyrimidin-5-yloxy-5-(trifluoromethyl)phenyl]benzamide?
3-(dimethylsulfamoyl)-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;3-methyl-N-[3-pyrimidin-5-yloxy-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 789.77 g/mol, XLogP of 7.76, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylsulfamoyl)-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;3-methyl-N-[3-pyrimidin-5-yloxy-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 159213971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).