2-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]pyridine-2-carbonyl]benzoic acid;methane;methyl 2-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]pyridine-2-carbonyl]benzoate

C42H28Cl4F6N4O10S2 — CID 159754215

IUPAC2-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]pyridine-2-carbonyl]benzoic acid;methane;methyl 2-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]pyridine-2-carbonyl]benzoate
SMILESC.COC(=O)c1ccccc1C(=O)c1ncc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1.O=C(O)c1ccccc1C(=O)c1ncc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C21H13Cl2F3N2O5S.C20H11Cl2F3N2O5S.CH4/c1-33-20(30)14-5-3-2-4-13(14)19(29)18-17(8-11(22)10-27-18)28-34(31,32)12-6-7-16(23)15(9-12)21(24,25)26;21-10-7-16(17(26-9-10)18(28)12-3-1-2-4-13(12)19(29)30)27-33(31,32)11-5-6-15(22)14(8-11)20(23,24)25;/h2-10,28H,1H3;1-9,27H,(H,29,30);1H4
InChIKeyNEAUYKYBFVADOI-UHFFFAOYSA-N
MW1068.64 g/mol
LogP11.00
Rot. Bonds12

About 2-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]pyridine-2-carbonyl]benzoic acid;methane;methyl 2-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]pyridine-2-carbonyl]benzoate

2-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]pyridine-2-carbonyl]benzoic acid;methane;methyl 2-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]pyridine-2-carbonyl]benzoate (PubChem CID 159754215) has the molecular formula C42H28Cl4F6N4O10S2 and a molecular weight of 1068.64 g/mol. Its IUPAC name is 2-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]pyridine-2-carbonyl]benzoic acid;methane;methyl 2-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]pyridine-2-carbonyl]benzoate.

Molecular Properties

Compound Name2-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]pyridine-2-carbonyl]benzoic acid;methane;methyl 2-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]pyridine-2-carbonyl]benzoate
PubChem CID159754215
Molecular FormulaC42H28Cl4F6N4O10S2
Molecular Weight1068.64 g/mol
Exact Mass1065.99
IUPAC Name2-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]pyridine-2-carbonyl]benzoic acid;methane;methyl 2-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]pyridine-2-carbonyl]benzoate
SMILESC.COC(=O)c1ccccc1C(=O)c1ncc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1.O=C(O)c1ccccc1C(=O)c1ncc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C21H13Cl2F3N2O5S.C20H11Cl2F3N2O5S.CH4/c1-33-20(30)14-5-3-2-4-13(14)19(29)18-17(8-11(22)10-27-18)28-34(31,32)12-6-7-16(23)15(9-12)21(24,25)26;21-10-7-16(17(26-9-10)18(28)12-3-1-2-4-13(12)19(29)30)27-33(31,32)11-5-6-15(22)14(8-11)20(23,24)25;/h2-10,28H,1H3;1-9,27H,(H,29,30);1H4
InChIKeyNEAUYKYBFVADOI-UHFFFAOYSA-N
XLogP11.00
TPSA215.86 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001068.64
LogP ≤ 511.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 2-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]pyridine-2-carbonyl]benzoic acid;methane;methyl 2-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]pyridine-2-carbonyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]pyridine-2-carbonyl]benzoic acid;methane;methyl 2-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]pyridine-2-carbonyl]benzoate?
The IUPAC name of 2-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]pyridine-2-carbonyl]benzoic acid;methane;methyl 2-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]pyridine-2-carbonyl]benzoate (CID 159754215) is 2-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]pyridine-2-carbonyl]benzoic acid;methane;methyl 2-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]pyridine-2-carbonyl]benzoate.
What is the SMILES notation for 2-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]pyridine-2-carbonyl]benzoic acid;methane;methyl 2-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]pyridine-2-carbonyl]benzoate?
The canonical SMILES for 2-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]pyridine-2-carbonyl]benzoic acid;methane;methyl 2-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]pyridine-2-carbonyl]benzoate is C.COC(=O)c1ccccc1C(=O)c1ncc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1.O=C(O)c1ccccc1C(=O)c1ncc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 2-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]pyridine-2-carbonyl]benzoic acid;methane;methyl 2-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]pyridine-2-carbonyl]benzoate?
The InChIKey is NEAUYKYBFVADOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Cl2F3N2O5S.C20H11Cl2F3N2O5S.CH4/c1-33-20(30)14-5-3-2-4-13(14)19(29)18-17(8-11(22)10-27-18)28-34(31,32)12-6-7-16(23)15(9-12)21(24,25)26;21-10-7-16(17(26-9-10)18(28)12-3-1-2-4-13(12)19(29)30)27-33(31,32)11-5-6-15(22)14(8-11)20(23,24)25;/h2-10,28H,1H3;1-9,27H,(H,29,30);1H4.
What are the key properties of 2-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]pyridine-2-carbonyl]benzoic acid;methane;methyl 2-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]pyridine-2-carbonyl]benzoate?
2-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]pyridine-2-carbonyl]benzoic acid;methane;methyl 2-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]pyridine-2-carbonyl]benzoate has a molecular weight of 1068.64 g/mol, XLogP of 11.00, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]pyridine-2-carbonyl]benzoic acid;methane;methyl 2-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]pyridine-2-carbonyl]benzoate is sourced from PubChem (CID 159754215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).