N-methyl-2-[[2-[2-(methylsulfamoyl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid

C22H21F6N5O6S2 — CID 117074199

IUPACN-methyl-2-[[2-[2-(methylsulfamoyl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCNS(=O)(=O)c1ccccc1Nc1cc(Nc2ccccc2S(=O)(=O)NC)c(C(F)(F)F)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H20F3N5O4S2.C2HF3O2/c1-24-33(29,30)17-9-5-3-7-14(17)27-16-11-19(26-12-13(16)20(21,22)23)28-15-8-4-6-10-18(15)34(31,32)25-2;3-2(4,5)1(6)7/h3-12,24-25H,1-2H3,(H2,26,27,28);(H,6,7)
InChIKeyAWWFKXQLWICRPY-UHFFFAOYSA-N
MW629.56 g/mol
LogP4.04
Rot. Bonds8

About N-methyl-2-[[2-[2-(methylsulfamoyl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid

N-methyl-2-[[2-[2-(methylsulfamoyl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 117074199) has the molecular formula C22H21F6N5O6S2 and a molecular weight of 629.56 g/mol. Its IUPAC name is N-methyl-2-[[2-[2-(methylsulfamoyl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-methyl-2-[[2-[2-(methylsulfamoyl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID117074199
Molecular FormulaC22H21F6N5O6S2
Molecular Weight629.56 g/mol
Exact Mass629.08
IUPAC NameN-methyl-2-[[2-[2-(methylsulfamoyl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCNS(=O)(=O)c1ccccc1Nc1cc(Nc2ccccc2S(=O)(=O)NC)c(C(F)(F)F)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H20F3N5O4S2.C2HF3O2/c1-24-33(29,30)17-9-5-3-7-14(17)27-16-11-19(26-12-13(16)20(21,22)23)28-15-8-4-6-10-18(15)34(31,32)25-2;3-2(4,5)1(6)7/h3-12,24-25H,1-2H3,(H2,26,27,28);(H,6,7)
InChIKeyAWWFKXQLWICRPY-UHFFFAOYSA-N
XLogP4.04
TPSA166.59 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.56
LogP ≤ 54.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Related Compounds

N-[4-(4-sulfamoylanilino)pyrimidin-2-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 156015222
N-methyl-3-[[6-[[5-(trifluoromethyl)pyridin-2-yl]amino]pyrimidin-4-yl]amino]benzenesulfonamide
CID 67348787
2-[[6-[[Pyridin-3-ylsulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride
CID 70815950
3-cyano-N-[1-[2-(3-cyanoanilino)pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 91800602
US10450297, Example 17
CID 57584721
N-[4-[5-[(2,4-difluorophenyl)sulfamoyl]-6-(methylamino)-3-pyridinyl]-2-pyridinyl]acetamide
CID 118249084
N-methyl-3-[[2-(3-methylanilino)-4-pyridinyl]amino]benzenesulfonamide
CID 137635238
N-methyl-2-[[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 117074215
N-methyl-2-[[2-[4-(2-oxopyrrolidin-1-yl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 117074238
2-[[2-[(2-methyl-6-pyrimidin-5-ylpyrimidin-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-propan-2-ylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 117075582
N-methyl-2-[[2-[(2-methyl-6-pyrimidin-5-ylpyrimidin-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 117075586
N-ethyl-N-phenyl-6-(pyridin-3-ylmethylamino)pyridine-3-sulfonamide
CID 2594667

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[[2-[2-(methylsulfamoyl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-methyl-2-[[2-[2-(methylsulfamoyl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid (CID 117074199) is N-methyl-2-[[2-[2-(methylsulfamoyl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-methyl-2-[[2-[2-(methylsulfamoyl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-methyl-2-[[2-[2-(methylsulfamoyl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid is CNS(=O)(=O)c1ccccc1Nc1cc(Nc2ccccc2S(=O)(=O)NC)c(C(F)(F)F)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of N-methyl-2-[[2-[2-(methylsulfamoyl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is AWWFKXQLWICRPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N5O4S2.C2HF3O2/c1-24-33(29,30)17-9-5-3-7-14(17)27-16-11-19(26-12-13(16)20(21,22)23)28-15-8-4-6-10-18(15)34(31,32)25-2;3-2(4,5)1(6)7/h3-12,24-25H,1-2H3,(H2,26,27,28);(H,6,7).
What are the key properties of N-methyl-2-[[2-[2-(methylsulfamoyl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid?
N-methyl-2-[[2-[2-(methylsulfamoyl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 629.56 g/mol, XLogP of 4.04, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[[2-[2-(methylsulfamoyl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117074199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).