5-chloro-2-fluoro-N-(5-fluoropyrimidin-2-yl)-4-[2-[methyl-[2-(methylamino)ethyl]amino]-4-(trifluoromethyl)anilino]benzenesulfonamide

C21H20ClF5N6O2S — CID 129135908

IUPAC5-chloro-2-fluoro-N-(5-fluoropyrimidin-2-yl)-4-[2-[methyl-[2-(methylamino)ethyl]amino]-4-(trifluoromethyl)anilino]benzenesulfonamide
SMILESCNCCN(C)c1cc(C(F)(F)F)ccc1Nc1cc(F)c(S(=O)(=O)Nc2ncc(F)cn2)cc1Cl
InChIInChI=1S/C21H20ClF5N6O2S/c1-28-5-6-33(2)18-7-12(21(25,26)27)3-4-16(18)31-17-9-15(24)19(8-14(17)22)36(34,35)32-20-29-10-13(23)11-30-20/h3-4,7-11,28,31H,5-6H2,1-2H3,(H,29,30,32)
InChIKeyRNXHCRHGSUCZPZ-UHFFFAOYSA-N
MW550.94 g/mol
LogP4.63
Rot. Bonds9

About 5-chloro-2-fluoro-N-(5-fluoropyrimidin-2-yl)-4-[2-[methyl-[2-(methylamino)ethyl]amino]-4-(trifluoromethyl)anilino]benzenesulfonamide

5-chloro-2-fluoro-N-(5-fluoropyrimidin-2-yl)-4-[2-[methyl-[2-(methylamino)ethyl]amino]-4-(trifluoromethyl)anilino]benzenesulfonamide (PubChem CID 129135908) has the molecular formula C21H20ClF5N6O2S and a molecular weight of 550.94 g/mol. Its IUPAC name is 5-chloro-2-fluoro-N-(5-fluoropyrimidin-2-yl)-4-[2-[methyl-[2-(methylamino)ethyl]amino]-4-(trifluoromethyl)anilino]benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-2-fluoro-N-(5-fluoropyrimidin-2-yl)-4-[2-[methyl-[2-(methylamino)ethyl]amino]-4-(trifluoromethyl)anilino]benzenesulfonamide
PubChem CID129135908
Molecular FormulaC21H20ClF5N6O2S
Molecular Weight550.94 g/mol
Exact Mass550.10
IUPAC Name5-chloro-2-fluoro-N-(5-fluoropyrimidin-2-yl)-4-[2-[methyl-[2-(methylamino)ethyl]amino]-4-(trifluoromethyl)anilino]benzenesulfonamide
SMILESCNCCN(C)c1cc(C(F)(F)F)ccc1Nc1cc(F)c(S(=O)(=O)Nc2ncc(F)cn2)cc1Cl
InChIInChI=1S/C21H20ClF5N6O2S/c1-28-5-6-33(2)18-7-12(21(25,26)27)3-4-16(18)31-17-9-15(24)19(8-14(17)22)36(34,35)32-20-29-10-13(23)11-30-20/h3-4,7-11,28,31H,5-6H2,1-2H3,(H,29,30,32)
InChIKeyRNXHCRHGSUCZPZ-UHFFFAOYSA-N
XLogP4.63
TPSA99.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.94
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

US10457654, Example 181
CID 134429674
Bisanilinopyrimidine, 9n
CID 70702161
2-(5-chloro-2-((4-((4-methylpiperazin-1-yl)methyl)phenyl)amino)pyrimidin-4-yl)-5-fluoro-N,N-dimethylbenzenesulfonamide
CID 70685609
5-chloro-4-(4-fluoro-2-pyrrolidin-1-ylsulfonylphenyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine
CID 70685610
US10457654, Example 219
CID 134429681
US10457654, Example 231
CID 134429691
US10457654, Example 242
CID 134438285
US11028075, Example 18
CID 139433564
US11028075, Example 6
CID 139433579
US11028075, Example 8
CID 139433612
US11028075, Example 31
CID 139433616
US11028075, Example 4
CID 139433621

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-N-(5-fluoropyrimidin-2-yl)-4-[2-[methyl-[2-(methylamino)ethyl]amino]-4-(trifluoromethyl)anilino]benzenesulfonamide?
The IUPAC name of 5-chloro-2-fluoro-N-(5-fluoropyrimidin-2-yl)-4-[2-[methyl-[2-(methylamino)ethyl]amino]-4-(trifluoromethyl)anilino]benzenesulfonamide (CID 129135908) is 5-chloro-2-fluoro-N-(5-fluoropyrimidin-2-yl)-4-[2-[methyl-[2-(methylamino)ethyl]amino]-4-(trifluoromethyl)anilino]benzenesulfonamide.
What is the SMILES notation for 5-chloro-2-fluoro-N-(5-fluoropyrimidin-2-yl)-4-[2-[methyl-[2-(methylamino)ethyl]amino]-4-(trifluoromethyl)anilino]benzenesulfonamide?
The canonical SMILES for 5-chloro-2-fluoro-N-(5-fluoropyrimidin-2-yl)-4-[2-[methyl-[2-(methylamino)ethyl]amino]-4-(trifluoromethyl)anilino]benzenesulfonamide is CNCCN(C)c1cc(C(F)(F)F)ccc1Nc1cc(F)c(S(=O)(=O)Nc2ncc(F)cn2)cc1Cl.
What is the InChIKey of 5-chloro-2-fluoro-N-(5-fluoropyrimidin-2-yl)-4-[2-[methyl-[2-(methylamino)ethyl]amino]-4-(trifluoromethyl)anilino]benzenesulfonamide?
The InChIKey is RNXHCRHGSUCZPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF5N6O2S/c1-28-5-6-33(2)18-7-12(21(25,26)27)3-4-16(18)31-17-9-15(24)19(8-14(17)22)36(34,35)32-20-29-10-13(23)11-30-20/h3-4,7-11,28,31H,5-6H2,1-2H3,(H,29,30,32).
What are the key properties of 5-chloro-2-fluoro-N-(5-fluoropyrimidin-2-yl)-4-[2-[methyl-[2-(methylamino)ethyl]amino]-4-(trifluoromethyl)anilino]benzenesulfonamide?
5-chloro-2-fluoro-N-(5-fluoropyrimidin-2-yl)-4-[2-[methyl-[2-(methylamino)ethyl]amino]-4-(trifluoromethyl)anilino]benzenesulfonamide has a molecular weight of 550.94 g/mol, XLogP of 4.63, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-fluoro-N-(5-fluoropyrimidin-2-yl)-4-[2-[methyl-[2-(methylamino)ethyl]amino]-4-(trifluoromethyl)anilino]benzenesulfonamide is sourced from PubChem (CID 129135908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).