4-chloro-N-[5-chloro-2-(2,4-dimethylpyridine-3-carbonyl)-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[5-chloro-2-(1-hydroxy-2,4-dimethylpyridin-1-ium-3-carbonyl)-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide

C44H37Cl4F6N6O9S2+ — CID 157205920

IUPAC4-chloro-N-[5-chloro-2-(2,4-dimethylpyridine-3-carbonyl)-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[5-chloro-2-(1-hydroxy-2,4-dimethylpyridin-1-ium-3-carbonyl)-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide
SMILESCOCN(c1cc(Cl)cnc1C(=O)c1c(C)cc[n+](O)c1C)S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1.COCN(c1cc(Cl)cnc1C(=O)c1c(C)ccnc1C)S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C22H19Cl2F3N3O5S.C22H18Cl2F3N3O4S/c1-12-6-7-29(32)13(2)19(12)21(31)20-18(8-14(23)10-28-20)30(11-35-3)36(33,34)15-4-5-17(24)16(9-15)22(25,26)27;1-12-6-7-28-13(2)19(12)21(31)20-18(8-14(23)10-29-20)30(11-34-3)35(32,33)15-4-5-17(24)16(9-15)22(25,26)27/h4-10,32H,11H2,1-3H3;4-10H,11H2,1-3H3/q+1;
InChIKeyUPHOQWJGTOXZBT-UHFFFAOYSA-N
MW1113.75 g/mol
LogP10.03
Rot. Bonds14

About 4-chloro-N-[5-chloro-2-(2,4-dimethylpyridine-3-carbonyl)-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[5-chloro-2-(1-hydroxy-2,4-dimethylpyridin-1-ium-3-carbonyl)-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide

4-chloro-N-[5-chloro-2-(2,4-dimethylpyridine-3-carbonyl)-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[5-chloro-2-(1-hydroxy-2,4-dimethylpyridin-1-ium-3-carbonyl)-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 157205920) has the molecular formula C44H37Cl4F6N6O9S2+ and a molecular weight of 1113.75 g/mol. Its IUPAC name is 4-chloro-N-[5-chloro-2-(2,4-dimethylpyridine-3-carbonyl)-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[5-chloro-2-(1-hydroxy-2,4-dimethylpyridin-1-ium-3-carbonyl)-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[5-chloro-2-(2,4-dimethylpyridine-3-carbonyl)-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[5-chloro-2-(1-hydroxy-2,4-dimethylpyridin-1-ium-3-carbonyl)-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide
PubChem CID157205920
Molecular FormulaC44H37Cl4F6N6O9S2+
Molecular Weight1113.75 g/mol
Exact Mass1111.07
IUPAC Name4-chloro-N-[5-chloro-2-(2,4-dimethylpyridine-3-carbonyl)-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[5-chloro-2-(1-hydroxy-2,4-dimethylpyridin-1-ium-3-carbonyl)-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide
SMILESCOCN(c1cc(Cl)cnc1C(=O)c1c(C)cc[n+](O)c1C)S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1.COCN(c1cc(Cl)cnc1C(=O)c1c(C)ccnc1C)S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C22H19Cl2F3N3O5S.C22H18Cl2F3N3O4S/c1-12-6-7-29(32)13(2)19(12)21(31)20-18(8-14(23)10-28-20)30(11-35-3)36(33,34)15-4-5-17(24)16(9-15)22(25,26)27;1-12-6-7-28-13(2)19(12)21(31)20-18(8-14(23)10-29-20)30(11-34-3)35(32,33)15-4-5-17(24)16(9-15)22(25,26)27/h4-10,32H,11H2,1-3H3;4-10H,11H2,1-3H3/q+1;
InChIKeyUPHOQWJGTOXZBT-UHFFFAOYSA-N
XLogP10.03
TPSA190.14 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001113.75
LogP ≤ 510.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-chloro-N-[5-chloro-2-(2,4-dimethylpyridine-3-carbonyl)-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[5-chloro-2-(1-hydroxy-2,4-dimethylpyridin-1-ium-3-carbonyl)-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide with MolForge

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Related Compounds

4-Chloro-N-[5-chloro-2-(2-methyl-pyridine-3-carbonyl)-pyridin-3-yl]-3-trifluoromethyl-benzenesulfonamide
CID 11554943
4-Chloro-N-[5-chloro-2-(6-methyl-pyridine-3-carbonyl)-pyridin-3-yl]-3-trifluoromethyl-benzenesulfonamide
CID 11554944
4-chloro-N-[5-chloro-2-(1-oxidopyridin-1-ium-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
CID 11562266
4-chloro-N-[5-chloro-2-(2-methyl-1-oxidopyridin-1-ium-3-carbonyl)pyridin-3-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 11584262
4-Chloro-N-[5-chloro-2-(Pyridine-3-carbonyl)-pyridin-3-yl]-3-trifluoromethyl-benzenesulfonamide
CID 11612619
4-chloro-N-[5-chloro-2-(5-chloro-2-methylpyridine-3-carbonyl)pyridin-3-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 11613372
4-chloro-N-[5-chloro-2-(1-oxidopyridin-1-ium-3-carbonyl)pyridin-3-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 11663208
4-chloro-N-[5-chloro-2-(2-methyl-1-oxidopyridin-1-ium-4-carbonyl)pyridin-3-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 11663433
4-Chloro-N-[5-chloro-2-(2-methyl-pyridine-4-carbonyl)-pyridin-3-yl]-3-trifluoromethyl-benzenesulfonamide
CID 57942095
4-chloro-N-[5-chloro-2-(1-hydroxypyridin-1-ium-3-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
CID 57942101
4-chloro-N-[5-chloro-2-(2-propan-2-ylpyridine-3-carbonyl)pyridin-3-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 57942117
4-chloro-N-[2-(2,4-dimethyl-pyridine-3-carbonyl)-5-methyl-pyridin-3-yl]-3-trifluoromethyl-benzenesulfonamide
CID 57942127

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[5-chloro-2-(2,4-dimethylpyridine-3-carbonyl)-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[5-chloro-2-(1-hydroxy-2,4-dimethylpyridin-1-ium-3-carbonyl)-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-[5-chloro-2-(2,4-dimethylpyridine-3-carbonyl)-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[5-chloro-2-(1-hydroxy-2,4-dimethylpyridin-1-ium-3-carbonyl)-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide (CID 157205920) is 4-chloro-N-[5-chloro-2-(2,4-dimethylpyridine-3-carbonyl)-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[5-chloro-2-(1-hydroxy-2,4-dimethylpyridin-1-ium-3-carbonyl)-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[5-chloro-2-(2,4-dimethylpyridine-3-carbonyl)-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[5-chloro-2-(1-hydroxy-2,4-dimethylpyridin-1-ium-3-carbonyl)-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[5-chloro-2-(2,4-dimethylpyridine-3-carbonyl)-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[5-chloro-2-(1-hydroxy-2,4-dimethylpyridin-1-ium-3-carbonyl)-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide is COCN(c1cc(Cl)cnc1C(=O)c1c(C)cc[n+](O)c1C)S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1.COCN(c1cc(Cl)cnc1C(=O)c1c(C)ccnc1C)S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 4-chloro-N-[5-chloro-2-(2,4-dimethylpyridine-3-carbonyl)-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[5-chloro-2-(1-hydroxy-2,4-dimethylpyridin-1-ium-3-carbonyl)-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is UPHOQWJGTOXZBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2F3N3O5S.C22H18Cl2F3N3O4S/c1-12-6-7-29(32)13(2)19(12)21(31)20-18(8-14(23)10-28-20)30(11-35-3)36(33,34)15-4-5-17(24)16(9-15)22(25,26)27;1-12-6-7-28-13(2)19(12)21(31)20-18(8-14(23)10-29-20)30(11-34-3)35(32,33)15-4-5-17(24)16(9-15)22(25,26)27/h4-10,32H,11H2,1-3H3;4-10H,11H2,1-3H3/q+1;.
What are the key properties of 4-chloro-N-[5-chloro-2-(2,4-dimethylpyridine-3-carbonyl)-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[5-chloro-2-(1-hydroxy-2,4-dimethylpyridin-1-ium-3-carbonyl)-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide?
4-chloro-N-[5-chloro-2-(2,4-dimethylpyridine-3-carbonyl)-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[5-chloro-2-(1-hydroxy-2,4-dimethylpyridin-1-ium-3-carbonyl)-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 1113.75 g/mol, XLogP of 10.03, 14 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[5-chloro-2-(2,4-dimethylpyridine-3-carbonyl)-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[5-chloro-2-(1-hydroxy-2,4-dimethylpyridin-1-ium-3-carbonyl)-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 157205920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).