[5-chloro-2-(2-methylsulfinylbenzoyl)-3-pyridinyl]-[4-chloronio-3-(trifluoromethyl)phenyl]sulfonylazanium

C20H15Cl2F3N2O4S2+2 — CID 143610564

IUPAC[5-chloro-2-(2-methylsulfinylbenzoyl)-3-pyridinyl]-[4-chloronio-3-(trifluoromethyl)phenyl]sulfonylazanium
SMILESCS(=O)c1ccccc1C(=O)c1ncc(Cl)cc1[NH2+]S(=O)(=O)c1ccc([ClH+])c(C(F)(F)F)c1
InChIInChI=1S/C20H13Cl2F3N2O4S2/c1-32(29)17-5-3-2-4-13(17)19(28)18-16(8-11(21)10-26-18)27-33(30,31)12-6-7-15(22)14(9-12)20(23,24)25/h2-10,22H,1H3/p+2
InChIKeyZFHXGUARYLTAKW-UHFFFAOYSA-P
MW539.38 g/mol
LogP3.00
Rot. Bonds6

About [5-chloro-2-(2-methylsulfinylbenzoyl)-3-pyridinyl]-[4-chloronio-3-(trifluoromethyl)phenyl]sulfonylazanium

[5-chloro-2-(2-methylsulfinylbenzoyl)-3-pyridinyl]-[4-chloronio-3-(trifluoromethyl)phenyl]sulfonylazanium (PubChem CID 143610564) has the molecular formula C20H15Cl2F3N2O4S2+2 and a molecular weight of 539.38 g/mol. Its IUPAC name is [5-chloro-2-(2-methylsulfinylbenzoyl)-3-pyridinyl]-[4-chloronio-3-(trifluoromethyl)phenyl]sulfonylazanium.

Molecular Properties

Compound Name[5-chloro-2-(2-methylsulfinylbenzoyl)-3-pyridinyl]-[4-chloronio-3-(trifluoromethyl)phenyl]sulfonylazanium
PubChem CID143610564
Molecular FormulaC20H15Cl2F3N2O4S2+2
Molecular Weight539.38 g/mol
Exact Mass537.98
IUPAC Name[5-chloro-2-(2-methylsulfinylbenzoyl)-3-pyridinyl]-[4-chloronio-3-(trifluoromethyl)phenyl]sulfonylazanium
SMILESCS(=O)c1ccccc1C(=O)c1ncc(Cl)cc1[NH2+]S(=O)(=O)c1ccc([ClH+])c(C(F)(F)F)c1
InChIInChI=1S/C20H13Cl2F3N2O4S2/c1-32(29)17-5-3-2-4-13(17)19(28)18-16(8-11(21)10-26-18)27-33(30,31)12-6-7-15(22)14(9-12)20(23,24)25/h2-10,22H,1H3/p+2
InChIKeyZFHXGUARYLTAKW-UHFFFAOYSA-P
XLogP3.00
TPSA97.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.38
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

US9394307, 4-chloro-N-(2-{5-methoxy-1H,3aH,7aH-pyrrolo[2,3-b]pyridine-4-carbonyl}-5-methylpyridin-3-yl)-3-(trifluoromethyl)benzene-1-sulfonamide
CID 57870811
US9394307, N-(2-{1H,3aH,7aH-pyrrolo[2,3-b]pyridine-4-carbonyl}-5-chloropyridin-3-yl)-4-chloro-3-(trifluoromethyl)benzene-1-sulfonamide
CID 57870818
US10385022, Example 296
CID 70663387
4-chloro-N-[5-chloro-2-(2-methylsulfinylbenzoyl)pyridin-3-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 11497499
4-chloro-N-[5-chloro-2-(2-methyl-6-methylsulfonylbenzoyl)pyridin-3-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 11497819
4-chloro-N-[5-chloro-2-(3-methylbenzoyl)pyridin-3-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 11554926
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-(2-fluorobenzoyl)pyridin-3-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 11554992
4-chloro-N-[5-chloro-2-(3-methylsulfonylbenzoyl)pyridin-3-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 11555803
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-(3-chlorobenzoyl)pyridin-3-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 11577085

Frequently Asked Questions

What is the IUPAC name of [5-chloro-2-(2-methylsulfinylbenzoyl)-3-pyridinyl]-[4-chloronio-3-(trifluoromethyl)phenyl]sulfonylazanium?
The IUPAC name of [5-chloro-2-(2-methylsulfinylbenzoyl)-3-pyridinyl]-[4-chloronio-3-(trifluoromethyl)phenyl]sulfonylazanium (CID 143610564) is [5-chloro-2-(2-methylsulfinylbenzoyl)-3-pyridinyl]-[4-chloronio-3-(trifluoromethyl)phenyl]sulfonylazanium.
What is the SMILES notation for [5-chloro-2-(2-methylsulfinylbenzoyl)-3-pyridinyl]-[4-chloronio-3-(trifluoromethyl)phenyl]sulfonylazanium?
The canonical SMILES for [5-chloro-2-(2-methylsulfinylbenzoyl)-3-pyridinyl]-[4-chloronio-3-(trifluoromethyl)phenyl]sulfonylazanium is CS(=O)c1ccccc1C(=O)c1ncc(Cl)cc1[NH2+]S(=O)(=O)c1ccc([ClH+])c(C(F)(F)F)c1.
What is the InChIKey of [5-chloro-2-(2-methylsulfinylbenzoyl)-3-pyridinyl]-[4-chloronio-3-(trifluoromethyl)phenyl]sulfonylazanium?
The InChIKey is ZFHXGUARYLTAKW-UHFFFAOYSA-P. The full InChI is InChI=1S/C20H13Cl2F3N2O4S2/c1-32(29)17-5-3-2-4-13(17)19(28)18-16(8-11(21)10-26-18)27-33(30,31)12-6-7-15(22)14(9-12)20(23,24)25/h2-10,22H,1H3/p+2.
What are the key properties of [5-chloro-2-(2-methylsulfinylbenzoyl)-3-pyridinyl]-[4-chloronio-3-(trifluoromethyl)phenyl]sulfonylazanium?
[5-chloro-2-(2-methylsulfinylbenzoyl)-3-pyridinyl]-[4-chloronio-3-(trifluoromethyl)phenyl]sulfonylazanium has a molecular weight of 539.38 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-2-(2-methylsulfinylbenzoyl)-3-pyridinyl]-[4-chloronio-3-(trifluoromethyl)phenyl]sulfonylazanium is sourced from PubChem (CID 143610564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).