4-chloro-3-(trifluoromethyl)benzenesulfonyl chloride;3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]pyridine-2-carboxylic acid;methyl 3-aminopyridine-2-carboxylate

C27H19Cl3F6N4O8S2 — CID 158900667

IUPAC4-chloro-3-(trifluoromethyl)benzenesulfonyl chloride;3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]pyridine-2-carboxylic acid;methyl 3-aminopyridine-2-carboxylate
SMILESCOC(=O)c1ncccc1N.O=C(O)c1ncccc1NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1.O=S(=O)(Cl)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C13H8ClF3N2O4S.C7H3Cl2F3O2S.C7H8N2O2/c14-9-4-3-7(6-8(9)13(15,16)17)24(22,23)19-10-2-1-5-18-11(10)12(20)21;8-6-2-1-4(15(9,13)14)3-5(6)7(10,11)12;1-11-7(10)6-5(8)3-2-4-9-6/h1-6,19H,(H,20,21);1-3H;2-4H,8H2,1H3
InChIKeyJFKCFTIAWOMFED-UHFFFAOYSA-N
MW811.95 g/mol
LogP6.99
Rot. Bonds6

About 4-chloro-3-(trifluoromethyl)benzenesulfonyl chloride;3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]pyridine-2-carboxylic acid;methyl 3-aminopyridine-2-carboxylate

4-chloro-3-(trifluoromethyl)benzenesulfonyl chloride;3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]pyridine-2-carboxylic acid;methyl 3-aminopyridine-2-carboxylate (PubChem CID 158900667) has the molecular formula C27H19Cl3F6N4O8S2 and a molecular weight of 811.95 g/mol. Its IUPAC name is 4-chloro-3-(trifluoromethyl)benzenesulfonyl chloride;3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]pyridine-2-carboxylic acid;methyl 3-aminopyridine-2-carboxylate.

Molecular Properties

Compound Name4-chloro-3-(trifluoromethyl)benzenesulfonyl chloride;3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]pyridine-2-carboxylic acid;methyl 3-aminopyridine-2-carboxylate
PubChem CID158900667
Molecular FormulaC27H19Cl3F6N4O8S2
Molecular Weight811.95 g/mol
Exact Mass809.96
IUPAC Name4-chloro-3-(trifluoromethyl)benzenesulfonyl chloride;3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]pyridine-2-carboxylic acid;methyl 3-aminopyridine-2-carboxylate
SMILESCOC(=O)c1ncccc1N.O=C(O)c1ncccc1NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1.O=S(=O)(Cl)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C13H8ClF3N2O4S.C7H3Cl2F3O2S.C7H8N2O2/c14-9-4-3-7(6-8(9)13(15,16)17)24(22,23)19-10-2-1-5-18-11(10)12(20)21;8-6-2-1-4(15(9,13)14)3-5(6)7(10,11)12;1-11-7(10)6-5(8)3-2-4-9-6/h1-6,19H,(H,20,21);1-3H;2-4H,8H2,1H3
InChIKeyJFKCFTIAWOMFED-UHFFFAOYSA-N
XLogP6.99
TPSA195.71 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.95
LogP ≤ 56.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

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
methyl 3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-4-methylbenzoate
CID 2108537
3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-N-methoxy-N-methylpyridine-2-carboxamide;3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-(methoxymethyl)amino]-N-methoxy-N-methylpyridine-2-carboxamide
CID 159996947
4-chloro-N-pyrimidin-2-yl-3-(trifluoromethyl)benzenesulfonamide
CID 75505555
3-[(4-methylphenyl)sulfonylamino]pyridine-2-carboxylic acid
CID 115778031
ethane;methyl 3-aminopyridine-2-carboxylate
CID 168887245
N-[3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-2-pyridinyl]thiophene-2-sulfonamide
CID 57382886
4-chloro-N-[5-chloro-2-[2-(methylamino)benzoyl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
CID 143262645
4-chloro-N-(2-methylsulfonylphenyl)-3-(trifluoromethyl)benzenesulfonamide
CID 14536176
4-chloro-N-[5-chloro-2-(2-methoxypyridine-3-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[5-chloro-2-(2-oxo-1H-pyridine-3-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
CID 159612739
4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-5-fluorobenzoic acid
CID 59303000
4-chloro-N-[5-chloro-2-(2-methoxypyridine-3-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[5-chloro-2-(2-oxo-1H-pyridine-3-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;ethane
CID 160779174

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(trifluoromethyl)benzenesulfonyl chloride;3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]pyridine-2-carboxylic acid;methyl 3-aminopyridine-2-carboxylate?
The IUPAC name of 4-chloro-3-(trifluoromethyl)benzenesulfonyl chloride;3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]pyridine-2-carboxylic acid;methyl 3-aminopyridine-2-carboxylate (CID 158900667) is 4-chloro-3-(trifluoromethyl)benzenesulfonyl chloride;3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]pyridine-2-carboxylic acid;methyl 3-aminopyridine-2-carboxylate.
What is the SMILES notation for 4-chloro-3-(trifluoromethyl)benzenesulfonyl chloride;3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]pyridine-2-carboxylic acid;methyl 3-aminopyridine-2-carboxylate?
The canonical SMILES for 4-chloro-3-(trifluoromethyl)benzenesulfonyl chloride;3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]pyridine-2-carboxylic acid;methyl 3-aminopyridine-2-carboxylate is COC(=O)c1ncccc1N.O=C(O)c1ncccc1NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1.O=S(=O)(Cl)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 4-chloro-3-(trifluoromethyl)benzenesulfonyl chloride;3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]pyridine-2-carboxylic acid;methyl 3-aminopyridine-2-carboxylate?
The InChIKey is JFKCFTIAWOMFED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClF3N2O4S.C7H3Cl2F3O2S.C7H8N2O2/c14-9-4-3-7(6-8(9)13(15,16)17)24(22,23)19-10-2-1-5-18-11(10)12(20)21;8-6-2-1-4(15(9,13)14)3-5(6)7(10,11)12;1-11-7(10)6-5(8)3-2-4-9-6/h1-6,19H,(H,20,21);1-3H;2-4H,8H2,1H3.
What are the key properties of 4-chloro-3-(trifluoromethyl)benzenesulfonyl chloride;3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]pyridine-2-carboxylic acid;methyl 3-aminopyridine-2-carboxylate?
4-chloro-3-(trifluoromethyl)benzenesulfonyl chloride;3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]pyridine-2-carboxylic acid;methyl 3-aminopyridine-2-carboxylate has a molecular weight of 811.95 g/mol, XLogP of 6.99, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(trifluoromethyl)benzenesulfonyl chloride;3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]pyridine-2-carboxylic acid;methyl 3-aminopyridine-2-carboxylate is sourced from PubChem (CID 158900667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).