3-[[4-(3,5-dichloroanilino)-1,3,5-triazin-2-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid

C18H15Cl2F3N6O4S — CID 53340217

IUPAC3-[[4-(3,5-dichloroanilino)-1,3,5-triazin-2-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCNS(=O)(=O)c1cccc(Nc2ncnc(Nc3cc(Cl)cc(Cl)c3)n2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H14Cl2N6O2S.C2HF3O2/c1-19-27(25,26)14-4-2-3-12(8-14)22-15-20-9-21-16(24-15)23-13-6-10(17)5-11(18)7-13;3-2(4,5)1(6)7/h2-9,19H,1H3,(H2,20,21,22,23,24);(H,6,7)
InChIKeyOEGKKXOGBMYKGJ-UHFFFAOYSA-N
MW539.32 g/mol
LogP4.21
Rot. Bonds6

About 3-[[4-(3,5-dichloroanilino)-1,3,5-triazin-2-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid

3-[[4-(3,5-dichloroanilino)-1,3,5-triazin-2-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 53340217) has the molecular formula C18H15Cl2F3N6O4S and a molecular weight of 539.32 g/mol. Its IUPAC name is 3-[[4-(3,5-dichloroanilino)-1,3,5-triazin-2-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[[4-(3,5-dichloroanilino)-1,3,5-triazin-2-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID53340217
Molecular FormulaC18H15Cl2F3N6O4S
Molecular Weight539.32 g/mol
Exact Mass538.02
IUPAC Name3-[[4-(3,5-dichloroanilino)-1,3,5-triazin-2-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCNS(=O)(=O)c1cccc(Nc2ncnc(Nc3cc(Cl)cc(Cl)c3)n2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H14Cl2N6O2S.C2HF3O2/c1-19-27(25,26)14-4-2-3-12(8-14)22-15-20-9-21-16(24-15)23-13-6-10(17)5-11(18)7-13;3-2(4,5)1(6)7/h2-9,19H,1H3,(H2,20,21,22,23,24);(H,6,7)
InChIKeyOEGKKXOGBMYKGJ-UHFFFAOYSA-N
XLogP4.21
TPSA146.20 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.32
LogP ≤ 54.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 71138587
3-[[6-[3-(methylsulfamoyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 71139521
3-[[4-(4-acetylanilino)-1,3,5-triazin-2-yl]amino]-N-methylbenzenesulfonamide
CID 53340100
3-[[6-(4-chloro-3-methoxyanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 71139234
3-[[6-(1H-indol-5-ylamino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 71139330
3-[[6-(1H-indazol-6-ylamino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 71140397
N-methyl-3-[[6-(1,3-thiazol-5-ylamino)pyrimidin-4-yl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 53328793
N-methyl-3-[[6-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]pyrimidin-4-yl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 71139657
3-[[4-(5-chloro-2-hydroxyanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
CID 57035254
N-methyl-3-[[6-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]benzenesulfonamide
CID 53330722
4-tert-butylsulfonyl-3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 71138522
N-(3-chlorophenyl)sulfonyl-3-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146147307

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3,5-dichloroanilino)-1,3,5-triazin-2-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[[4-(3,5-dichloroanilino)-1,3,5-triazin-2-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid (CID 53340217) is 3-[[4-(3,5-dichloroanilino)-1,3,5-triazin-2-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[[4-(3,5-dichloroanilino)-1,3,5-triazin-2-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[[4-(3,5-dichloroanilino)-1,3,5-triazin-2-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid is CNS(=O)(=O)c1cccc(Nc2ncnc(Nc3cc(Cl)cc(Cl)c3)n2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[[4-(3,5-dichloroanilino)-1,3,5-triazin-2-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is OEGKKXOGBMYKGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2N6O2S.C2HF3O2/c1-19-27(25,26)14-4-2-3-12(8-14)22-15-20-9-21-16(24-15)23-13-6-10(17)5-11(18)7-13;3-2(4,5)1(6)7/h2-9,19H,1H3,(H2,20,21,22,23,24);(H,6,7).
What are the key properties of 3-[[4-(3,5-dichloroanilino)-1,3,5-triazin-2-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid?
3-[[4-(3,5-dichloroanilino)-1,3,5-triazin-2-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 539.32 g/mol, XLogP of 4.21, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3,5-dichloroanilino)-1,3,5-triazin-2-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 53340217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).