4-chloro-N-[5-chloro-2-(2-methyl-6-methylsulfonylbenzoyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfinamide

C21H15Cl2F3N2O4S2 — CID 143262669

IUPAC4-chloro-N-[5-chloro-2-(2-methyl-6-methylsulfonylbenzoyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfinamide
SMILESCc1cccc(S(C)(=O)=O)c1C(=O)c1ncc(Cl)cc1NS(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C21H15Cl2F3N2O4S2/c1-11-4-3-5-17(34(2,31)32)18(11)20(29)19-16(8-12(22)10-27-19)28-33(30)13-6-7-15(23)14(9-13)21(24,25)26/h3-10,28H,1-2H3
InChIKeyMOADSSSUPDQAJR-UHFFFAOYSA-N
MW551.40 g/mol
LogP5.48
Rot. Bonds6

About 4-chloro-N-[5-chloro-2-(2-methyl-6-methylsulfonylbenzoyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfinamide

4-chloro-N-[5-chloro-2-(2-methyl-6-methylsulfonylbenzoyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfinamide (PubChem CID 143262669) has the molecular formula C21H15Cl2F3N2O4S2 and a molecular weight of 551.40 g/mol. Its IUPAC name is 4-chloro-N-[5-chloro-2-(2-methyl-6-methylsulfonylbenzoyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfinamide.

Molecular Properties

Compound Name4-chloro-N-[5-chloro-2-(2-methyl-6-methylsulfonylbenzoyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfinamide
PubChem CID143262669
Molecular FormulaC21H15Cl2F3N2O4S2
Molecular Weight551.40 g/mol
Exact Mass549.98
IUPAC Name4-chloro-N-[5-chloro-2-(2-methyl-6-methylsulfonylbenzoyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfinamide
SMILESCc1cccc(S(C)(=O)=O)c1C(=O)c1ncc(Cl)cc1NS(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C21H15Cl2F3N2O4S2/c1-11-4-3-5-17(34(2,31)32)18(11)20(29)19-16(8-12(22)10-27-19)28-33(30)13-6-7-15(23)14(9-13)21(24,25)26/h3-10,28H,1-2H3
InChIKeyMOADSSSUPDQAJR-UHFFFAOYSA-N
XLogP5.48
TPSA93.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.40
LogP ≤ 55.48
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 4-chloro-N-[5-chloro-2-(2-methyl-6-methylsulfonylbenzoyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfinamide?
The IUPAC name of 4-chloro-N-[5-chloro-2-(2-methyl-6-methylsulfonylbenzoyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfinamide (CID 143262669) is 4-chloro-N-[5-chloro-2-(2-methyl-6-methylsulfonylbenzoyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfinamide.
What is the SMILES notation for 4-chloro-N-[5-chloro-2-(2-methyl-6-methylsulfonylbenzoyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfinamide?
The canonical SMILES for 4-chloro-N-[5-chloro-2-(2-methyl-6-methylsulfonylbenzoyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfinamide is Cc1cccc(S(C)(=O)=O)c1C(=O)c1ncc(Cl)cc1NS(=O)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 4-chloro-N-[5-chloro-2-(2-methyl-6-methylsulfonylbenzoyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfinamide?
The InChIKey is MOADSSSUPDQAJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2F3N2O4S2/c1-11-4-3-5-17(34(2,31)32)18(11)20(29)19-16(8-12(22)10-27-19)28-33(30)13-6-7-15(23)14(9-13)21(24,25)26/h3-10,28H,1-2H3.
What are the key properties of 4-chloro-N-[5-chloro-2-(2-methyl-6-methylsulfonylbenzoyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfinamide?
4-chloro-N-[5-chloro-2-(2-methyl-6-methylsulfonylbenzoyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfinamide has a molecular weight of 551.40 g/mol, XLogP of 5.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[5-chloro-2-(2-methyl-6-methylsulfonylbenzoyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfinamide is sourced from PubChem (CID 143262669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).