bis(4-methylbenzenesulfonate);bis(N-methyl-4-[4-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]pyridin-1-ium-2-carboxamide);dihydrate

C56H52F6N6O14S2 — CID 139078239

IUPACbis(4-methylbenzenesulfonate);bis(N-methyl-4-[4-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]pyridin-1-ium-2-carboxamide);dihydrate
SMILESCNC(=O)c1cc(Oc2ccc(NC(=O)c3cccc(C(F)(F)F)c3)cc2)cc[nH+]1.CNC(=O)c1cc(Oc2ccc(NC(=O)c3cccc(C(F)(F)F)c3)cc2)cc[nH+]1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.O.O
InChIInChI=1S/2C21H16F3N3O3.2C7H8O3S.2H2O/c2*1-25-20(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;2*1-6-2-4-7(5-3-6)11(8,9)10;;/h2*2-12H,1H3,(H,25,29)(H,27,28);2*2-5H,1H3,(H,8,9,10);2*1H2
InChIKeyCEIGUFQFDDCMMF-UHFFFAOYSA-N
MW1211.18 g/mol
LogP8.00
Rot. Bonds12

About bis(4-methylbenzenesulfonate);bis(N-methyl-4-[4-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]pyridin-1-ium-2-carboxamide);dihydrate

bis(4-methylbenzenesulfonate);bis(N-methyl-4-[4-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]pyridin-1-ium-2-carboxamide);dihydrate (PubChem CID 139078239) has the molecular formula C56H52F6N6O14S2 and a molecular weight of 1211.18 g/mol. Its IUPAC name is bis(4-methylbenzenesulfonate);bis(N-methyl-4-[4-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]pyridin-1-ium-2-carboxamide);dihydrate.

Molecular Properties

Compound Namebis(4-methylbenzenesulfonate);bis(N-methyl-4-[4-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]pyridin-1-ium-2-carboxamide);dihydrate
PubChem CID139078239
Molecular FormulaC56H52F6N6O14S2
Molecular Weight1211.18 g/mol
Exact Mass1210.29
IUPAC Namebis(4-methylbenzenesulfonate);bis(N-methyl-4-[4-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]pyridin-1-ium-2-carboxamide);dihydrate
SMILESCNC(=O)c1cc(Oc2ccc(NC(=O)c3cccc(C(F)(F)F)c3)cc2)cc[nH+]1.CNC(=O)c1cc(Oc2ccc(NC(=O)c3cccc(C(F)(F)F)c3)cc2)cc[nH+]1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.O.O
InChIInChI=1S/2C21H16F3N3O3.2C7H8O3S.2H2O/c2*1-25-20(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;2*1-6-2-4-7(5-3-6)11(8,9)10;;/h2*2-12H,1H3,(H,25,29)(H,27,28);2*2-5H,1H3,(H,8,9,10);2*1H2
InChIKeyCEIGUFQFDDCMMF-UHFFFAOYSA-N
XLogP8.00
TPSA340.54 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001211.18
LogP ≤ 58.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[(4-tert-butylphenyl)sulfonylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 53329601
4-(3-fluoro-4-((2-fluoro-5-(trifluoromethyl)phenyl)sulfonamido)phenoxy)-N-methylpicolinamide
CID 131953272
N-methyl-4-(4-((3-(trifluoromethyl)phenyl)sulfonamido)phenoxy)picolinamide
CID 131953273
4-(3-fluoro-4-((3-(trifluoromethyl)phenyl)sulfonamido)phenoxy)-N-methylpicolinamide
CID 131953285
4-(4-((2-fluoro-5-(trifluoromethyl)phenyl)sulfonamido)phenoxy)-N-methylpicolinamide
CID 131953299
4-(4-{3-[4-chloro-3-(trifluoromethyl)phenyl]ureido}phenoxy)-2-(N-methylcarbamoyl)pyridinium 4-methylbenzenesulfonate
CID 139061047
4-[4-[[3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 23729403
bis(4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide);4-methylbenzenesulfonic acid
CID 90332021
4-[4-[[(E)-3-(4-fluorophenyl)-2-(1-methylsulfinylethylideneamino)-3-phenylprop-2-enoyl]amino]phenoxy]-N-methylpyridine-2-carboxamide
CID 90339301
4-[4-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 117996855
N-methyl-4-[4-[[2-methyl-4-(trifluoromethyl)phenyl]sulfonylamino]phenoxy]pyridine-2-carboxamide
CID 123433821
4-[4-[N-carbamoyl-4-chloro-3-(trifluoromethyl)anilino]phenoxy]-N-methylpyridine-2-carboxamide;4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;4-methylbenzenesulfonic acid
CID 132090433

Frequently Asked Questions

What is the IUPAC name of bis(4-methylbenzenesulfonate);bis(N-methyl-4-[4-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]pyridin-1-ium-2-carboxamide);dihydrate?
The IUPAC name of bis(4-methylbenzenesulfonate);bis(N-methyl-4-[4-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]pyridin-1-ium-2-carboxamide);dihydrate (CID 139078239) is bis(4-methylbenzenesulfonate);bis(N-methyl-4-[4-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]pyridin-1-ium-2-carboxamide);dihydrate.
What is the SMILES notation for bis(4-methylbenzenesulfonate);bis(N-methyl-4-[4-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]pyridin-1-ium-2-carboxamide);dihydrate?
The canonical SMILES for bis(4-methylbenzenesulfonate);bis(N-methyl-4-[4-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]pyridin-1-ium-2-carboxamide);dihydrate is CNC(=O)c1cc(Oc2ccc(NC(=O)c3cccc(C(F)(F)F)c3)cc2)cc[nH+]1.CNC(=O)c1cc(Oc2ccc(NC(=O)c3cccc(C(F)(F)F)c3)cc2)cc[nH+]1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.O.O.
What is the InChIKey of bis(4-methylbenzenesulfonate);bis(N-methyl-4-[4-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]pyridin-1-ium-2-carboxamide);dihydrate?
The InChIKey is CEIGUFQFDDCMMF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H16F3N3O3.2C7H8O3S.2H2O/c2*1-25-20(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;2*1-6-2-4-7(5-3-6)11(8,9)10;;/h2*2-12H,1H3,(H,25,29)(H,27,28);2*2-5H,1H3,(H,8,9,10);2*1H2.
What are the key properties of bis(4-methylbenzenesulfonate);bis(N-methyl-4-[4-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]pyridin-1-ium-2-carboxamide);dihydrate?
bis(4-methylbenzenesulfonate);bis(N-methyl-4-[4-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]pyridin-1-ium-2-carboxamide);dihydrate has a molecular weight of 1211.18 g/mol, XLogP of 8.00, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-methylbenzenesulfonate);bis(N-methyl-4-[4-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]pyridin-1-ium-2-carboxamide);dihydrate is sourced from PubChem (CID 139078239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).