4-methylbenzenesulfonic acid;N-methyl-4-[4-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]pyridine-2-carboxamide

C28H24F3N3O6S — CID 71609370

IUPAC4-methylbenzenesulfonic acid;N-methyl-4-[4-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]pyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc(NC(=O)c3cccc(C(F)(F)F)c3)cc2)ccn1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C21H16F3N3O3.C7H8O3S/c1-25-20(29)18-12-17(9-10-26-18)30-16-7-5-15(6-8-16)27-19(28)13-3-2-4-14(11-13)21(22,23)24;1-6-2-4-7(5-3-6)11(8,9)10/h2-12H,1H3,(H,25,29)(H,27,28);2-5H,1H3,(H,8,9,10)
InChIKeyQXJKWAXBKSICPO-UHFFFAOYSA-N
MW587.58 g/mol
LogP5.75
Rot. Bonds6

About 4-methylbenzenesulfonic acid;N-methyl-4-[4-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]pyridine-2-carboxamide

4-methylbenzenesulfonic acid;N-methyl-4-[4-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]pyridine-2-carboxamide (PubChem CID 71609370) has the molecular formula C28H24F3N3O6S and a molecular weight of 587.58 g/mol. Its IUPAC name is 4-methylbenzenesulfonic acid;N-methyl-4-[4-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-methylbenzenesulfonic acid;N-methyl-4-[4-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]pyridine-2-carboxamide
PubChem CID71609370
Molecular FormulaC28H24F3N3O6S
Molecular Weight587.58 g/mol
Exact Mass587.13
IUPAC Name4-methylbenzenesulfonic acid;N-methyl-4-[4-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]pyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc(NC(=O)c3cccc(C(F)(F)F)c3)cc2)ccn1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C21H16F3N3O3.C7H8O3S/c1-25-20(29)18-12-17(9-10-26-18)30-16-7-5-15(6-8-16)27-19(28)13-3-2-4-14(11-13)21(22,23)24;1-6-2-4-7(5-3-6)11(8,9)10/h2-12H,1H3,(H,25,29)(H,27,28);2-5H,1H3,(H,8,9,10)
InChIKeyQXJKWAXBKSICPO-UHFFFAOYSA-N
XLogP5.75
TPSA134.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.58
LogP ≤ 55.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]-N-methylpyridine-2-carboxamide;4-methylbenzenesulfonic acid
CID 71496641
N'-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]-N-[4-(trifluoromethyl)phenyl]oxamide
CID 11236465
bis(4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide);ethanol;methane;bis(4-methylbenzenesulfonic acid);molecular iodine;hydrate
CID 161352832
N-methyl-4-[4-[[2-methyl-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide
CID 143505922
N-methyl-4-[[3-[[3-(trifluoromethyl)benzoyl]amino]-1,2,4-benzotriazin-7-yl]oxy]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 86604284
N-methyl-4-[4-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]phenoxy]pyridine-2-carboxamide
CID 130248768
4-methyl-N-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]-6-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 150004213
N-methyl-4-[4-[(4-methylphenyl)carbamothioylamino]phenoxy]pyridine-2-carboxamide
CID 141473965
N-methyl-4-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenoxy]pyridine-2-carboxamide
CID 70682282
N-(2-hydroxyethyl)formamide;N-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide
CID 143211467
N'-[3-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]-N-[4-(trifluoromethyl)phenyl]oxamide
CID 11408487
N-methyl-4-[4-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide
CID 131953278

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonic acid;N-methyl-4-[4-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]pyridine-2-carboxamide?
The IUPAC name of 4-methylbenzenesulfonic acid;N-methyl-4-[4-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]pyridine-2-carboxamide (CID 71609370) is 4-methylbenzenesulfonic acid;N-methyl-4-[4-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]pyridine-2-carboxamide.
What is the SMILES notation for 4-methylbenzenesulfonic acid;N-methyl-4-[4-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]pyridine-2-carboxamide?
The canonical SMILES for 4-methylbenzenesulfonic acid;N-methyl-4-[4-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]pyridine-2-carboxamide is CNC(=O)c1cc(Oc2ccc(NC(=O)c3cccc(C(F)(F)F)c3)cc2)ccn1.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-methylbenzenesulfonic acid;N-methyl-4-[4-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]pyridine-2-carboxamide?
The InChIKey is QXJKWAXBKSICPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O3.C7H8O3S/c1-25-20(29)18-12-17(9-10-26-18)30-16-7-5-15(6-8-16)27-19(28)13-3-2-4-14(11-13)21(22,23)24;1-6-2-4-7(5-3-6)11(8,9)10/h2-12H,1H3,(H,25,29)(H,27,28);2-5H,1H3,(H,8,9,10).
What are the key properties of 4-methylbenzenesulfonic acid;N-methyl-4-[4-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]pyridine-2-carboxamide?
4-methylbenzenesulfonic acid;N-methyl-4-[4-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]pyridine-2-carboxamide has a molecular weight of 587.58 g/mol, XLogP of 5.75, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonic acid;N-methyl-4-[4-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]pyridine-2-carboxamide is sourced from PubChem (CID 71609370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).