N-methyl-3-[[6-(1,3-thiazol-5-ylamino)pyrimidin-4-yl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid

C16H15F3N6O4S2 — CID 53328793

IUPACN-methyl-3-[[6-(1,3-thiazol-5-ylamino)pyrimidin-4-yl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCNS(=O)(=O)c1cccc(Nc2cc(Nc3cncs3)ncn2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H14N6O2S2.C2HF3O2/c1-15-24(21,22)11-4-2-3-10(5-11)19-12-6-13(18-8-17-12)20-14-7-16-9-23-14;3-2(4,5)1(6)7/h2-9,15H,1H3,(H2,17,18,19,20);(H,6,7)
InChIKeyBFABQZWQASUSSX-UHFFFAOYSA-N
MW476.46 g/mol
LogP2.96
Rot. Bonds6

About N-methyl-3-[[6-(1,3-thiazol-5-ylamino)pyrimidin-4-yl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid

N-methyl-3-[[6-(1,3-thiazol-5-ylamino)pyrimidin-4-yl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 53328793) has the molecular formula C16H15F3N6O4S2 and a molecular weight of 476.46 g/mol. Its IUPAC name is N-methyl-3-[[6-(1,3-thiazol-5-ylamino)pyrimidin-4-yl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-methyl-3-[[6-(1,3-thiazol-5-ylamino)pyrimidin-4-yl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID53328793
Molecular FormulaC16H15F3N6O4S2
Molecular Weight476.46 g/mol
Exact Mass476.05
IUPAC NameN-methyl-3-[[6-(1,3-thiazol-5-ylamino)pyrimidin-4-yl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCNS(=O)(=O)c1cccc(Nc2cc(Nc3cncs3)ncn2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H14N6O2S2.C2HF3O2/c1-15-24(21,22)11-4-2-3-10(5-11)19-12-6-13(18-8-17-12)20-14-7-16-9-23-14;3-2(4,5)1(6)7/h2-9,15H,1H3,(H2,17,18,19,20);(H,6,7)
InChIKeyBFABQZWQASUSSX-UHFFFAOYSA-N
XLogP2.96
TPSA146.20 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.46
LogP ≤ 52.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

3-[[6-[3-(methylsulfamoyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 71139521
3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 71138587
3-[[6-(1H-indazol-6-ylamino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 71140397
3-[[6-(1H-indol-5-ylamino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 71139330
3-[[6-(4-chloro-3-methoxyanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 71139234
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
N-methyl-3-[[6-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]benzenesulfonamide
CID 53330722
3-[[6-[3-(methanesulfonamido)anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
CID 67345642
3-[[4-(3,5-dichloroanilino)-1,3,5-triazin-2-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 53340217
3-[[6-(4-bromoanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
CID 71138697
N-methyl-3-[[6-(4-thiophen-2-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide
CID 53328616
N-methyl-3-[[6-[4-[2-(methylamino)ethoxy]anilino]pyrimidin-4-yl]amino]benzenesulfonamide
CID 177005071

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[[6-(1,3-thiazol-5-ylamino)pyrimidin-4-yl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-methyl-3-[[6-(1,3-thiazol-5-ylamino)pyrimidin-4-yl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid (CID 53328793) is N-methyl-3-[[6-(1,3-thiazol-5-ylamino)pyrimidin-4-yl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-methyl-3-[[6-(1,3-thiazol-5-ylamino)pyrimidin-4-yl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-methyl-3-[[6-(1,3-thiazol-5-ylamino)pyrimidin-4-yl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid is CNS(=O)(=O)c1cccc(Nc2cc(Nc3cncs3)ncn2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of N-methyl-3-[[6-(1,3-thiazol-5-ylamino)pyrimidin-4-yl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is BFABQZWQASUSSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N6O2S2.C2HF3O2/c1-15-24(21,22)11-4-2-3-10(5-11)19-12-6-13(18-8-17-12)20-14-7-16-9-23-14;3-2(4,5)1(6)7/h2-9,15H,1H3,(H2,17,18,19,20);(H,6,7).
What are the key properties of N-methyl-3-[[6-(1,3-thiazol-5-ylamino)pyrimidin-4-yl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid?
N-methyl-3-[[6-(1,3-thiazol-5-ylamino)pyrimidin-4-yl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 476.46 g/mol, XLogP of 2.96, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[[6-(1,3-thiazol-5-ylamino)pyrimidin-4-yl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 53328793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).