2-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]pyridine-2-carbonyl]-3-methylbenzoic acid

C21H13Cl2F3N2O5S — CID 11635148

IUPAC2-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]pyridine-2-carbonyl]-3-methylbenzoic acid
SMILESCc1cccc(C(=O)O)c1C(=O)c1ncc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C21H13Cl2F3N2O5S/c1-10-3-2-4-13(20(30)31)17(10)19(29)18-16(7-11(22)9-27-18)28-34(32,33)12-5-6-15(23)14(8-12)21(24,25)26/h2-9,28H,1H3,(H,30,31)
InChIKeyNEGPZYAUGIALMV-UHFFFAOYSA-N
MW533.31 g/mol
LogP5.45
Rot. Bonds6

About 2-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]pyridine-2-carbonyl]-3-methylbenzoic acid

2-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]pyridine-2-carbonyl]-3-methylbenzoic acid (PubChem CID 11635148) has the molecular formula C21H13Cl2F3N2O5S and a molecular weight of 533.31 g/mol. Its IUPAC name is 2-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]pyridine-2-carbonyl]-3-methylbenzoic acid.

Molecular Properties

Compound Name2-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]pyridine-2-carbonyl]-3-methylbenzoic acid
PubChem CID11635148
Molecular FormulaC21H13Cl2F3N2O5S
Molecular Weight533.31 g/mol
Exact Mass531.99
IUPAC Name2-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]pyridine-2-carbonyl]-3-methylbenzoic acid
SMILESCc1cccc(C(=O)O)c1C(=O)c1ncc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C21H13Cl2F3N2O5S/c1-10-3-2-4-13(20(30)31)17(10)19(29)18-16(7-11(22)9-27-18)28-34(32,33)12-5-6-15(23)14(8-12)21(24,25)26/h2-9,28H,1H3,(H,30,31)
InChIKeyNEGPZYAUGIALMV-UHFFFAOYSA-N
XLogP5.45
TPSA113.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.31
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-chloro-3-[(4-chloro-3-methylphenyl)sulfonylamino]pyridine-2-carbonyl]-3-fluorobenzoic acid
CID 58268135
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
4-chloro-N-[5-chloro-2-(3-methylbenzoyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
CID 11554926
4-chloro-N-[5-chloro-2-[2-(methylamino)benzoyl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
CID 143262645
3-chloro-N-[5-chloro-2-[2-methyl-6-[methyl(methylsulfonyl)amino]benzoyl]-3-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide
CID 11512719
4-chloro-N-[5-chloro-2-(pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
CID 11591022
N-[2-(2-amino-6-chlorobenzoyl)-5-chloro-3-pyridinyl]-4-chloro-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[5-chloro-2-(2-chloro-6-nitrobenzoyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
CID 158013080
3-bromo-N-[5-chloro-2-(2-fluoro-6-methoxybenzoyl)-3-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide
CID 11699761
N-[5-chloro-2-(3-methyl-2-oxo-1,3-benzoxazole-7-carbonyl)-3-pyridinyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide
CID 126760966
N-[2-(2-aminobenzoyl)-5-chloro-3-pyridinyl]-4-chloro-3-methylbenzenesulfonamide
CID 58268290
4-chloro-N-[5-chloro-2-(5-chloro-2-pyrazol-1-ylpyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
CID 59224616
4-chloro-N-[5-chloro-2-(2-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
CID 58268198

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]pyridine-2-carbonyl]-3-methylbenzoic acid?
The IUPAC name of 2-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]pyridine-2-carbonyl]-3-methylbenzoic acid (CID 11635148) is 2-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]pyridine-2-carbonyl]-3-methylbenzoic acid.
What is the SMILES notation for 2-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]pyridine-2-carbonyl]-3-methylbenzoic acid?
The canonical SMILES for 2-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]pyridine-2-carbonyl]-3-methylbenzoic acid is Cc1cccc(C(=O)O)c1C(=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]-3-methylbenzoic acid?
The InChIKey is NEGPZYAUGIALMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Cl2F3N2O5S/c1-10-3-2-4-13(20(30)31)17(10)19(29)18-16(7-11(22)9-27-18)28-34(32,33)12-5-6-15(23)14(8-12)21(24,25)26/h2-9,28H,1H3,(H,30,31).
What are the key properties of 2-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]pyridine-2-carbonyl]-3-methylbenzoic acid?
2-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]pyridine-2-carbonyl]-3-methylbenzoic acid has a molecular weight of 533.31 g/mol, XLogP of 5.45, 6 rotatable bonds, 2 hydrogen bond donors, and 5 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]-3-methylbenzoic acid is sourced from PubChem (CID 11635148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).