4-chloro-N-[5-chloro-2-(2-ethylbenzoyl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide

C22H17Cl2F3N2O3S — CID 58268251

IUPAC4-chloro-N-[5-chloro-2-(2-ethylbenzoyl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCCc1ccccc1C(=O)c1nc(C)c(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C22H17Cl2F3N2O3S/c1-3-13-6-4-5-7-15(13)21(30)20-19(11-18(24)12(2)28-20)29-33(31,32)14-8-9-17(23)16(10-14)22(25,26)27/h4-11,29H,3H2,1-2H3
InChIKeyITECVQVHNIRWHQ-UHFFFAOYSA-N
MW517.36 g/mol
LogP6.31
Rot. Bonds6

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

4-chloro-N-[5-chloro-2-(2-ethylbenzoyl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 58268251) has the molecular formula C22H17Cl2F3N2O3S and a molecular weight of 517.36 g/mol. Its IUPAC name is 4-chloro-N-[5-chloro-2-(2-ethylbenzoyl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[5-chloro-2-(2-ethylbenzoyl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID58268251
Molecular FormulaC22H17Cl2F3N2O3S
Molecular Weight517.36 g/mol
Exact Mass516.03
IUPAC Name4-chloro-N-[5-chloro-2-(2-ethylbenzoyl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCCc1ccccc1C(=O)c1nc(C)c(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C22H17Cl2F3N2O3S/c1-3-13-6-4-5-7-15(13)21(30)20-19(11-18(24)12(2)28-20)29-33(31,32)14-8-9-17(23)16(10-14)22(25,26)27/h4-11,29H,3H2,1-2H3
InChIKeyITECVQVHNIRWHQ-UHFFFAOYSA-N
XLogP6.31
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.36
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-tert-Butyl-N-[4-chloro-2-(6-methyl-pyridine-2-carbonyl)-phenyl]-benzenesulfonamide
CID 10433490
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
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
4-chloro-N-[5-chloro-2-(2-methyl-1-oxidopyridin-1-ium-3-carbonyl)pyridin-3-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 11584262

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[5-chloro-2-(2-ethylbenzoyl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-[5-chloro-2-(2-ethylbenzoyl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide (CID 58268251) is 4-chloro-N-[5-chloro-2-(2-ethylbenzoyl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[5-chloro-2-(2-ethylbenzoyl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[5-chloro-2-(2-ethylbenzoyl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide is CCc1ccccc1C(=O)c1nc(C)c(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 4-chloro-N-[5-chloro-2-(2-ethylbenzoyl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is ITECVQVHNIRWHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2F3N2O3S/c1-3-13-6-4-5-7-15(13)21(30)20-19(11-18(24)12(2)28-20)29-33(31,32)14-8-9-17(23)16(10-14)22(25,26)27/h4-11,29H,3H2,1-2H3.
What are the key properties of 4-chloro-N-[5-chloro-2-(2-ethylbenzoyl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?
4-chloro-N-[5-chloro-2-(2-ethylbenzoyl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 517.36 g/mol, XLogP of 6.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[5-chloro-2-(2-ethylbenzoyl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 58268251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).