3-[[4-[4-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-2-oxopropyl]-N-methylanilino]pyrimidin-2-yl]amino]benzenesulfonamide;4-[[4-[N-methyl-4-[3-(4-methylphenyl)-2-oxopropyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide;3-[[4-[N-methyl-4-(2-oxo-3-phenylpropyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide;3-[[4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide

C107H99F7N20O13S4 — CID 158207415

IUPAC3-[[4-[4-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-2-oxopropyl]-N-methylanilino]pyrimidin-2-yl]amino]benzenesulfonamide;4-[[4-[N-methyl-4-[3-(4-methylphenyl)-2-oxopropyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide;3-[[4-[N-methyl-4-(2-oxo-3-phenylpropyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide;3-[[4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCN(c1ccc(CC(=O)Cc2cc(C(F)(F)F)ccc2F)cc1)c1ccnc(Nc2cccc(S(N)(=O)=O)c2)n1.CN(c1ccc(CC(=O)Cc2ccc(OC(F)(F)F)cc2)cc1)c1ccnc(Nc2cccc(S(N)(=O)=O)c2)n1.CN(c1ccc(CC(=O)Cc2ccccc2)cc1)c1ccnc(Nc2cccc(S(N)(=O)=O)c2)n1.Cc1ccc(CC(=O)Cc2ccc(N(C)c3ccnc(Nc4ccc(S(N)(=O)=O)cc4)n3)cc2)cc1
InChIInChI=1S/C27H23F4N5O3S.C27H24F3N5O4S.C27H27N5O3S.C26H25N5O3S/c1-36(25-11-12-33-26(35-25)34-20-3-2-4-23(16-20)40(32,38)39)21-8-5-17(6-9-21)13-22(37)15-18-14-19(27(29,30)31)7-10-24(18)28;1-35(25-13-14-32-26(34-25)33-20-3-2-4-24(17-20)40(31,37)38)21-9-5-18(6-10-21)15-22(36)16-19-7-11-23(12-8-19)39-27(28,29)30;1-19-3-5-20(6-4-19)17-24(33)18-21-7-11-23(12-8-21)32(2)26-15-16-29-27(31-26)30-22-9-13-25(14-10-22)36(28,34)35;1-31(22-12-10-20(11-13-22)17-23(32)16-19-6-3-2-4-7-19)25-14-15-28-26(30-25)29-21-8-5-9-24(18-21)35(27,33)34/h2-12,14,16H,13,15H2,1H3,(H2,32,38,39)(H,33,34,35);2-14,17H,15-16H2,1H3,(H2,31,37,38)(H,32,33,34);3-16H,17-18H2,1-2H3,(H2,28,34,35)(H,29,30,31);2-15,18H,16-17H2,1H3,(H2,27,33,34)(H,28,29,30)
InChIKeyGBQWFGIRJZWXDS-UHFFFAOYSA-N
MW2134.35 g/mol
LogP18.32
Rot. Bonds37

About 3-[[4-[4-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-2-oxopropyl]-N-methylanilino]pyrimidin-2-yl]amino]benzenesulfonamide;4-[[4-[N-methyl-4-[3-(4-methylphenyl)-2-oxopropyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide;3-[[4-[N-methyl-4-(2-oxo-3-phenylpropyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide;3-[[4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide

3-[[4-[4-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-2-oxopropyl]-N-methylanilino]pyrimidin-2-yl]amino]benzenesulfonamide;4-[[4-[N-methyl-4-[3-(4-methylphenyl)-2-oxopropyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide;3-[[4-[N-methyl-4-(2-oxo-3-phenylpropyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide;3-[[4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 158207415) has the molecular formula C107H99F7N20O13S4 and a molecular weight of 2134.35 g/mol. Its IUPAC name is 3-[[4-[4-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-2-oxopropyl]-N-methylanilino]pyrimidin-2-yl]amino]benzenesulfonamide;4-[[4-[N-methyl-4-[3-(4-methylphenyl)-2-oxopropyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide;3-[[4-[N-methyl-4-(2-oxo-3-phenylpropyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide;3-[[4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name3-[[4-[4-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-2-oxopropyl]-N-methylanilino]pyrimidin-2-yl]amino]benzenesulfonamide;4-[[4-[N-methyl-4-[3-(4-methylphenyl)-2-oxopropyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide;3-[[4-[N-methyl-4-(2-oxo-3-phenylpropyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide;3-[[4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID158207415
Molecular FormulaC107H99F7N20O13S4
Molecular Weight2134.35 g/mol
Exact Mass2132.65
IUPAC Name3-[[4-[4-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-2-oxopropyl]-N-methylanilino]pyrimidin-2-yl]amino]benzenesulfonamide;4-[[4-[N-methyl-4-[3-(4-methylphenyl)-2-oxopropyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide;3-[[4-[N-methyl-4-(2-oxo-3-phenylpropyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide;3-[[4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCN(c1ccc(CC(=O)Cc2cc(C(F)(F)F)ccc2F)cc1)c1ccnc(Nc2cccc(S(N)(=O)=O)c2)n1.CN(c1ccc(CC(=O)Cc2ccc(OC(F)(F)F)cc2)cc1)c1ccnc(Nc2cccc(S(N)(=O)=O)c2)n1.CN(c1ccc(CC(=O)Cc2ccccc2)cc1)c1ccnc(Nc2cccc(S(N)(=O)=O)c2)n1.Cc1ccc(CC(=O)Cc2ccc(N(C)c3ccnc(Nc4ccc(S(N)(=O)=O)cc4)n3)cc2)cc1
InChIInChI=1S/C27H23F4N5O3S.C27H24F3N5O4S.C27H27N5O3S.C26H25N5O3S/c1-36(25-11-12-33-26(35-25)34-20-3-2-4-23(16-20)40(32,38)39)21-8-5-17(6-9-21)13-22(37)15-18-14-19(27(29,30)31)7-10-24(18)28;1-35(25-13-14-32-26(34-25)33-20-3-2-4-24(17-20)40(31,37)38)21-9-5-18(6-10-21)15-22(36)16-19-7-11-23(12-8-19)39-27(28,29)30;1-19-3-5-20(6-4-19)17-24(33)18-21-7-11-23(12-8-21)32(2)26-15-16-29-27(31-26)30-22-9-13-25(14-10-22)36(28,34)35;1-31(22-12-10-20(11-13-22)17-23(32)16-19-6-3-2-4-7-19)25-14-15-28-26(30-25)29-21-8-5-9-24(18-21)35(27,33)34/h2-12,14,16H,13,15H2,1H3,(H2,32,38,39)(H,33,34,35);2-14,17H,15-16H2,1H3,(H2,31,37,38)(H,32,33,34);3-16H,17-18H2,1-2H3,(H2,28,34,35)(H,29,30,31);2-15,18H,16-17H2,1H3,(H2,27,33,34)(H,28,29,30)
InChIKeyGBQWFGIRJZWXDS-UHFFFAOYSA-N
XLogP18.32
TPSA482.35 Ų
H-Bond Donors8
H-Bond Acceptors29
Rotatable Bonds37
Heavy Atoms151
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002134.35
LogP ≤ 518.32
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1029

Analyze 3-[[4-[4-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-2-oxopropyl]-N-methylanilino]pyrimidin-2-yl]amino]benzenesulfonamide;4-[[4-[N-methyl-4-[3-(4-methylphenyl)-2-oxopropyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide;3-[[4-[N-methyl-4-(2-oxo-3-phenylpropyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide;3-[[4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-2-oxopropyl]-N-methylanilino]pyrimidin-2-yl]amino]benzenesulfonamide;4-[[4-[N-methyl-4-[3-(4-methylphenyl)-2-oxopropyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide;3-[[4-[N-methyl-4-(2-oxo-3-phenylpropyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide;3-[[4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 3-[[4-[4-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-2-oxopropyl]-N-methylanilino]pyrimidin-2-yl]amino]benzenesulfonamide;4-[[4-[N-methyl-4-[3-(4-methylphenyl)-2-oxopropyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide;3-[[4-[N-methyl-4-(2-oxo-3-phenylpropyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide;3-[[4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide (CID 158207415) is 3-[[4-[4-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-2-oxopropyl]-N-methylanilino]pyrimidin-2-yl]amino]benzenesulfonamide;4-[[4-[N-methyl-4-[3-(4-methylphenyl)-2-oxopropyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide;3-[[4-[N-methyl-4-(2-oxo-3-phenylpropyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide;3-[[4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 3-[[4-[4-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-2-oxopropyl]-N-methylanilino]pyrimidin-2-yl]amino]benzenesulfonamide;4-[[4-[N-methyl-4-[3-(4-methylphenyl)-2-oxopropyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide;3-[[4-[N-methyl-4-(2-oxo-3-phenylpropyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide;3-[[4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 3-[[4-[4-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-2-oxopropyl]-N-methylanilino]pyrimidin-2-yl]amino]benzenesulfonamide;4-[[4-[N-methyl-4-[3-(4-methylphenyl)-2-oxopropyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide;3-[[4-[N-methyl-4-(2-oxo-3-phenylpropyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide;3-[[4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide is CN(c1ccc(CC(=O)Cc2cc(C(F)(F)F)ccc2F)cc1)c1ccnc(Nc2cccc(S(N)(=O)=O)c2)n1.CN(c1ccc(CC(=O)Cc2ccc(OC(F)(F)F)cc2)cc1)c1ccnc(Nc2cccc(S(N)(=O)=O)c2)n1.CN(c1ccc(CC(=O)Cc2ccccc2)cc1)c1ccnc(Nc2cccc(S(N)(=O)=O)c2)n1.Cc1ccc(CC(=O)Cc2ccc(N(C)c3ccnc(Nc4ccc(S(N)(=O)=O)cc4)n3)cc2)cc1.
What is the InChIKey of 3-[[4-[4-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-2-oxopropyl]-N-methylanilino]pyrimidin-2-yl]amino]benzenesulfonamide;4-[[4-[N-methyl-4-[3-(4-methylphenyl)-2-oxopropyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide;3-[[4-[N-methyl-4-(2-oxo-3-phenylpropyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide;3-[[4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is GBQWFGIRJZWXDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F4N5O3S.C27H24F3N5O4S.C27H27N5O3S.C26H25N5O3S/c1-36(25-11-12-33-26(35-25)34-20-3-2-4-23(16-20)40(32,38)39)21-8-5-17(6-9-21)13-22(37)15-18-14-19(27(29,30)31)7-10-24(18)28;1-35(25-13-14-32-26(34-25)33-20-3-2-4-24(17-20)40(31,37)38)21-9-5-18(6-10-21)15-22(36)16-19-7-11-23(12-8-19)39-27(28,29)30;1-19-3-5-20(6-4-19)17-24(33)18-21-7-11-23(12-8-21)32(2)26-15-16-29-27(31-26)30-22-9-13-25(14-10-22)36(28,34)35;1-31(22-12-10-20(11-13-22)17-23(32)16-19-6-3-2-4-7-19)25-14-15-28-26(30-25)29-21-8-5-9-24(18-21)35(27,33)34/h2-12,14,16H,13,15H2,1H3,(H2,32,38,39)(H,33,34,35);2-14,17H,15-16H2,1H3,(H2,31,37,38)(H,32,33,34);3-16H,17-18H2,1-2H3,(H2,28,34,35)(H,29,30,31);2-15,18H,16-17H2,1H3,(H2,27,33,34)(H,28,29,30).
What are the key properties of 3-[[4-[4-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-2-oxopropyl]-N-methylanilino]pyrimidin-2-yl]amino]benzenesulfonamide;4-[[4-[N-methyl-4-[3-(4-methylphenyl)-2-oxopropyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide;3-[[4-[N-methyl-4-(2-oxo-3-phenylpropyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide;3-[[4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide?
3-[[4-[4-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-2-oxopropyl]-N-methylanilino]pyrimidin-2-yl]amino]benzenesulfonamide;4-[[4-[N-methyl-4-[3-(4-methylphenyl)-2-oxopropyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide;3-[[4-[N-methyl-4-(2-oxo-3-phenylpropyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide;3-[[4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 2134.35 g/mol, XLogP of 18.32, 37 rotatable bonds, 8 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-2-oxopropyl]-N-methylanilino]pyrimidin-2-yl]amino]benzenesulfonamide;4-[[4-[N-methyl-4-[3-(4-methylphenyl)-2-oxopropyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide;3-[[4-[N-methyl-4-(2-oxo-3-phenylpropyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide;3-[[4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 158207415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).