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

C20H20Cl2F2N6O2S — CID 129136338

IUPAC5-chloro-4-[4-chloro-2-[methyl-[2-(methylamino)ethyl]amino]anilino]-2-fluoro-N-(5-fluoropyrimidin-2-yl)benzenesulfonamide
SMILESCNCCN(C)c1cc(Cl)ccc1Nc1cc(F)c(S(=O)(=O)Nc2ncc(F)cn2)cc1Cl
InChIInChI=1S/C20H20Cl2F2N6O2S/c1-25-5-6-30(2)18-7-12(21)3-4-16(18)28-17-9-15(24)19(8-14(17)22)33(31,32)29-20-26-10-13(23)11-27-20/h3-4,7-11,25,28H,5-6H2,1-2H3,(H,26,27,29)
InChIKeyULVZIYOWWZFLQK-UHFFFAOYSA-N
MW517.39 g/mol
LogP4.26
Rot. Bonds9

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

5-chloro-4-[4-chloro-2-[methyl-[2-(methylamino)ethyl]amino]anilino]-2-fluoro-N-(5-fluoropyrimidin-2-yl)benzenesulfonamide (PubChem CID 129136338) has the molecular formula C20H20Cl2F2N6O2S and a molecular weight of 517.39 g/mol. Its IUPAC name is 5-chloro-4-[4-chloro-2-[methyl-[2-(methylamino)ethyl]amino]anilino]-2-fluoro-N-(5-fluoropyrimidin-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-4-[4-chloro-2-[methyl-[2-(methylamino)ethyl]amino]anilino]-2-fluoro-N-(5-fluoropyrimidin-2-yl)benzenesulfonamide
PubChem CID129136338
Molecular FormulaC20H20Cl2F2N6O2S
Molecular Weight517.39 g/mol
Exact Mass516.07
IUPAC Name5-chloro-4-[4-chloro-2-[methyl-[2-(methylamino)ethyl]amino]anilino]-2-fluoro-N-(5-fluoropyrimidin-2-yl)benzenesulfonamide
SMILESCNCCN(C)c1cc(Cl)ccc1Nc1cc(F)c(S(=O)(=O)Nc2ncc(F)cn2)cc1Cl
InChIInChI=1S/C20H20Cl2F2N6O2S/c1-25-5-6-30(2)18-7-12(21)3-4-16(18)28-17-9-15(24)19(8-14(17)22)33(31,32)29-20-26-10-13(23)11-27-20/h3-4,7-11,25,28H,5-6H2,1-2H3,(H,26,27,29)
InChIKeyULVZIYOWWZFLQK-UHFFFAOYSA-N
XLogP4.26
TPSA99.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.39
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Bisanilinopyrimidine, 9i
CID 70702156
Bisanilinopyrimidine, 9n
CID 70702161
3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methyl-4-[methyl(2,2,2-trifluoroethyl)amino]benzenesulfonamide
CID 53329508
4-amino-3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
CID 53329512
3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methyl-4-[2-(trifluoromethyl)pyrrolidin-1-yl]benzenesulfonamide
CID 68305002
3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-4-[ethyl(methyl)amino]-N-methylbenzenesulfonamide
CID 68305004
3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-4-(3,3-difluoropiperidin-1-yl)-N-methylbenzenesulfonamide
CID 68305037
3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methyl-4-(2-methylpyrrolidin-1-yl)benzenesulfonamide
CID 68305218
3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-4-(dimethylamino)-N-methylbenzenesulfonamide
CID 68305260
3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-4-(3,3-difluoropyrrolidin-1-yl)-N-methylbenzenesulfonamide
CID 71138857
3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-4-(2,5-dimethylpyrrolidin-1-yl)-N-methylbenzenesulfonamide
CID 71139306
US10457654, Example 231
CID 134429691

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[4-chloro-2-[methyl-[2-(methylamino)ethyl]amino]anilino]-2-fluoro-N-(5-fluoropyrimidin-2-yl)benzenesulfonamide?
The IUPAC name of 5-chloro-4-[4-chloro-2-[methyl-[2-(methylamino)ethyl]amino]anilino]-2-fluoro-N-(5-fluoropyrimidin-2-yl)benzenesulfonamide (CID 129136338) is 5-chloro-4-[4-chloro-2-[methyl-[2-(methylamino)ethyl]amino]anilino]-2-fluoro-N-(5-fluoropyrimidin-2-yl)benzenesulfonamide.
What is the SMILES notation for 5-chloro-4-[4-chloro-2-[methyl-[2-(methylamino)ethyl]amino]anilino]-2-fluoro-N-(5-fluoropyrimidin-2-yl)benzenesulfonamide?
The canonical SMILES for 5-chloro-4-[4-chloro-2-[methyl-[2-(methylamino)ethyl]amino]anilino]-2-fluoro-N-(5-fluoropyrimidin-2-yl)benzenesulfonamide is CNCCN(C)c1cc(Cl)ccc1Nc1cc(F)c(S(=O)(=O)Nc2ncc(F)cn2)cc1Cl.
What is the InChIKey of 5-chloro-4-[4-chloro-2-[methyl-[2-(methylamino)ethyl]amino]anilino]-2-fluoro-N-(5-fluoropyrimidin-2-yl)benzenesulfonamide?
The InChIKey is ULVZIYOWWZFLQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2F2N6O2S/c1-25-5-6-30(2)18-7-12(21)3-4-16(18)28-17-9-15(24)19(8-14(17)22)33(31,32)29-20-26-10-13(23)11-27-20/h3-4,7-11,25,28H,5-6H2,1-2H3,(H,26,27,29).
What are the key properties of 5-chloro-4-[4-chloro-2-[methyl-[2-(methylamino)ethyl]amino]anilino]-2-fluoro-N-(5-fluoropyrimidin-2-yl)benzenesulfonamide?
5-chloro-4-[4-chloro-2-[methyl-[2-(methylamino)ethyl]amino]anilino]-2-fluoro-N-(5-fluoropyrimidin-2-yl)benzenesulfonamide has a molecular weight of 517.39 g/mol, XLogP of 4.26, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[4-chloro-2-[methyl-[2-(methylamino)ethyl]amino]anilino]-2-fluoro-N-(5-fluoropyrimidin-2-yl)benzenesulfonamide is sourced from PubChem (CID 129136338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).