4-chloro-N-[[5-chloro-2-(2-methoxy-6-methylphenyl)-3-pyridinyl]-methoxymethyl]-3-(trifluoromethyl)benzenesulfonamide

C22H19Cl2F3N2O4S — CID 123601963

IUPAC4-chloro-N-[[5-chloro-2-(2-methoxy-6-methylphenyl)-3-pyridinyl]-methoxymethyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCOc1cccc(C)c1-c1ncc(Cl)cc1C(NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)OC
InChIInChI=1S/C22H19Cl2F3N2O4S/c1-12-5-4-6-18(32-2)19(12)20-15(9-13(23)11-28-20)21(33-3)29-34(30,31)14-7-8-17(24)16(10-14)22(25,26)27/h4-11,21,29H,1-3H3
InChIKeyPEIJKFWIACGTSE-UHFFFAOYSA-N
MW535.37 g/mol
LogP6.01
Rot. Bonds7

About 4-chloro-N-[[5-chloro-2-(2-methoxy-6-methylphenyl)-3-pyridinyl]-methoxymethyl]-3-(trifluoromethyl)benzenesulfonamide

4-chloro-N-[[5-chloro-2-(2-methoxy-6-methylphenyl)-3-pyridinyl]-methoxymethyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 123601963) has the molecular formula C22H19Cl2F3N2O4S and a molecular weight of 535.37 g/mol. Its IUPAC name is 4-chloro-N-[[5-chloro-2-(2-methoxy-6-methylphenyl)-3-pyridinyl]-methoxymethyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[[5-chloro-2-(2-methoxy-6-methylphenyl)-3-pyridinyl]-methoxymethyl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID123601963
Molecular FormulaC22H19Cl2F3N2O4S
Molecular Weight535.37 g/mol
Exact Mass534.04
IUPAC Name4-chloro-N-[[5-chloro-2-(2-methoxy-6-methylphenyl)-3-pyridinyl]-methoxymethyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCOc1cccc(C)c1-c1ncc(Cl)cc1C(NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)OC
InChIInChI=1S/C22H19Cl2F3N2O4S/c1-12-5-4-6-18(32-2)19(12)20-15(9-13(23)11-28-20)21(33-3)29-34(30,31)14-7-8-17(24)16(10-14)22(25,26)27/h4-11,21,29H,1-3H3
InChIKeyPEIJKFWIACGTSE-UHFFFAOYSA-N
XLogP6.01
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.37
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-[5-chloro-2-(2-methoxy-6-methylphenyl)-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide
CID 67031846
(r)-1-Methyl-3-trifluoromethyl-1h-pyrazole-4-sulfonic acid {1-[4-(5-chloro-2-methoxy-pyridin-3-yl)-2-methoxy-phenyl]-ethyl}-amide
CID 67245138
4-chloro-N-[5-chloro-2-[4-(5-fluoro-2-methoxyphenyl)-4H-pyrazol-3-yl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
CID 87190367
4-chloro-N-[[5-chloro-2-(2-fluoro-6-methoxybenzoyl)-3-pyridinyl]-methoxymethyl]-3-(trifluoromethyl)benzenesulfonamide
CID 87243592
4-chloro-N-[[5-chloro-2-(2-methoxy-6-methylbenzoyl)-3-pyridinyl]-methoxymethyl]-3-(trifluoromethyl)benzenesulfonamide
CID 89806933
4-chloro-N-[[5-chloro-2-(2-methoxybenzoyl)-3-pyridinyl]-methoxymethyl]-3-(trifluoromethyl)benzenesulfonamide
CID 91029842
4-chloro-N-[[5-chloro-2-(2-ethoxybenzoyl)-3-pyridinyl]-methoxymethyl]-3-(trifluoromethyl)benzenesulfonamide
CID 91034411
4-chloro-N-[[2-(2-fluoro-6-methoxybenzoyl)-5-methyl-3-pyridinyl]-methoxymethyl]-3-(trifluoromethyl)benzenesulfonamide
CID 91053496
N-[[5-chloro-2-[(2-fluoro-6-methoxyphenyl)-hydroxymethyl]-3-pyridinyl]-methoxymethyl]-3-(trifluoromethyl)benzenesulfonamide
CID 91467679
4-chloro-N-[[2-[(2-fluoro-6-methoxyphenyl)-hydroxymethyl]-5-methyl-3-pyridinyl]-methoxymethyl]-3-(trifluoromethyl)benzenesulfonamide
CID 91482830
4-chloro-N-[[5-chloro-2-(5-fluoro-2-methoxybenzoyl)-3-pyridinyl]-methoxymethyl]-3-(trifluoromethyl)benzenesulfonamide
CID 91568937
4-chloro-5-(4-chloro-6-methyl-3-pyridinyl)-2-fluoro-N-[(2-methoxyphenyl)methyl]benzenesulfonamide
CID 91573418

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[5-chloro-2-(2-methoxy-6-methylphenyl)-3-pyridinyl]-methoxymethyl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-[[5-chloro-2-(2-methoxy-6-methylphenyl)-3-pyridinyl]-methoxymethyl]-3-(trifluoromethyl)benzenesulfonamide (CID 123601963) is 4-chloro-N-[[5-chloro-2-(2-methoxy-6-methylphenyl)-3-pyridinyl]-methoxymethyl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[[5-chloro-2-(2-methoxy-6-methylphenyl)-3-pyridinyl]-methoxymethyl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[[5-chloro-2-(2-methoxy-6-methylphenyl)-3-pyridinyl]-methoxymethyl]-3-(trifluoromethyl)benzenesulfonamide is COc1cccc(C)c1-c1ncc(Cl)cc1C(NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)OC.
What is the InChIKey of 4-chloro-N-[[5-chloro-2-(2-methoxy-6-methylphenyl)-3-pyridinyl]-methoxymethyl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is PEIJKFWIACGTSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2F3N2O4S/c1-12-5-4-6-18(32-2)19(12)20-15(9-13(23)11-28-20)21(33-3)29-34(30,31)14-7-8-17(24)16(10-14)22(25,26)27/h4-11,21,29H,1-3H3.
What are the key properties of 4-chloro-N-[[5-chloro-2-(2-methoxy-6-methylphenyl)-3-pyridinyl]-methoxymethyl]-3-(trifluoromethyl)benzenesulfonamide?
4-chloro-N-[[5-chloro-2-(2-methoxy-6-methylphenyl)-3-pyridinyl]-methoxymethyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 535.37 g/mol, XLogP of 6.01, 7 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-methoxy-6-methylphenyl)-3-pyridinyl]-methoxymethyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 123601963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).