3-[[6-[3-(methylsulfamoyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid

C19H19F3N6O6S2 — CID 71139521

IUPAC3-[[6-[3-(methylsulfamoyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCNS(=O)(=O)c1cccc(Nc2cc(Nc3cccc(S(N)(=O)=O)c3)ncn2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H18N6O4S2.C2HF3O2/c1-19-29(26,27)15-7-3-5-13(9-15)23-17-10-16(20-11-21-17)22-12-4-2-6-14(8-12)28(18,24)25;3-2(4,5)1(6)7/h2-11,19H,1H3,(H2,18,24,25)(H2,20,21,22,23);(H,6,7)
InChIKeyPUCLYZVCNNDVND-UHFFFAOYSA-N
MW548.53 g/mol
LogP2.15
Rot. Bonds7

About 3-[[6-[3-(methylsulfamoyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid

3-[[6-[3-(methylsulfamoyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 71139521) has the molecular formula C19H19F3N6O6S2 and a molecular weight of 548.53 g/mol. Its IUPAC name is 3-[[6-[3-(methylsulfamoyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[[6-[3-(methylsulfamoyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID71139521
Molecular FormulaC19H19F3N6O6S2
Molecular Weight548.53 g/mol
Exact Mass548.08
IUPAC Name3-[[6-[3-(methylsulfamoyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCNS(=O)(=O)c1cccc(Nc2cc(Nc3cccc(S(N)(=O)=O)c3)ncn2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H18N6O4S2.C2HF3O2/c1-19-29(26,27)15-7-3-5-13(9-15)23-17-10-16(20-11-21-17)22-12-4-2-6-14(8-12)28(18,24)25;3-2(4,5)1(6)7/h2-11,19H,1H3,(H2,18,24,25)(H2,20,21,22,23);(H,6,7)
InChIKeyPUCLYZVCNNDVND-UHFFFAOYSA-N
XLogP2.15
TPSA193.47 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.53
LogP ≤ 52.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 3-[[6-[3-(methylsulfamoyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 71138587
N-methyl-3-[[6-(1,3-thiazol-5-ylamino)pyrimidin-4-yl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 53328793
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
3-[[6-(1H-indazol-6-ylamino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 71140397
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-[[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
3-[[6-[3-(methanesulfonamido)anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
CID 67345642
N-methyl-3-[[6-[4-[2-(methylamino)ethoxy]anilino]pyrimidin-4-yl]amino]benzenesulfonamide
CID 177005071
N-methyl-3-[[6-(4-thiophen-2-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide
CID 53328616

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[3-(methylsulfamoyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[[6-[3-(methylsulfamoyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid (CID 71139521) is 3-[[6-[3-(methylsulfamoyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[[6-[3-(methylsulfamoyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[[6-[3-(methylsulfamoyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid is CNS(=O)(=O)c1cccc(Nc2cc(Nc3cccc(S(N)(=O)=O)c3)ncn2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[[6-[3-(methylsulfamoyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is PUCLYZVCNNDVND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O4S2.C2HF3O2/c1-19-29(26,27)15-7-3-5-13(9-15)23-17-10-16(20-11-21-17)22-12-4-2-6-14(8-12)28(18,24)25;3-2(4,5)1(6)7/h2-11,19H,1H3,(H2,18,24,25)(H2,20,21,22,23);(H,6,7).
What are the key properties of 3-[[6-[3-(methylsulfamoyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid?
3-[[6-[3-(methylsulfamoyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 548.53 g/mol, XLogP of 2.15, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[3-(methylsulfamoyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 71139521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).