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

C23H19Cl2F3N2O3S2 — CID 143262594

IUPAC4-chloro-N-[5-chloro-6-methyl-2-(2-methylsulfanylbenzoyl)-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfinamide
SMILESCOCN(c1cc(Cl)c(C)nc1C(=O)c1ccccc1SC)S(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C23H19Cl2F3N2O3S2/c1-13-18(25)11-19(21(29-13)22(31)15-6-4-5-7-20(15)34-3)30(12-33-2)35(32)14-8-9-17(24)16(10-14)23(26,27)28/h4-11H,12H2,1-3H3
InChIKeyMRKDWGNDIGQZLA-UHFFFAOYSA-N
MW563.45 g/mol
LogP6.80
Rot. Bonds8

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

4-chloro-N-[5-chloro-6-methyl-2-(2-methylsulfanylbenzoyl)-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfinamide (PubChem CID 143262594) has the molecular formula C23H19Cl2F3N2O3S2 and a molecular weight of 563.45 g/mol. Its IUPAC name is 4-chloro-N-[5-chloro-6-methyl-2-(2-methylsulfanylbenzoyl)-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfinamide.

Molecular Properties

Compound Name4-chloro-N-[5-chloro-6-methyl-2-(2-methylsulfanylbenzoyl)-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfinamide
PubChem CID143262594
Molecular FormulaC23H19Cl2F3N2O3S2
Molecular Weight563.45 g/mol
Exact Mass562.02
IUPAC Name4-chloro-N-[5-chloro-6-methyl-2-(2-methylsulfanylbenzoyl)-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfinamide
SMILESCOCN(c1cc(Cl)c(C)nc1C(=O)c1ccccc1SC)S(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C23H19Cl2F3N2O3S2/c1-13-18(25)11-19(21(29-13)22(31)15-6-4-5-7-20(15)34-3)30(12-33-2)35(32)14-8-9-17(24)16(10-14)23(26,27)28/h4-11H,12H2,1-3H3
InChIKeyMRKDWGNDIGQZLA-UHFFFAOYSA-N
XLogP6.80
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.45
LogP ≤ 56.80
H-Bond Donors ≤ 50
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-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-(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-(3-chlorobenzoyl)pyridin-3-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 11577085
4-chloro-N-[5-chloro-2-(2-chloro-6-fluoro-benzoyl)-pyridin-3-yl]-3-trifluoromethyl-benzenesulfonamide
CID 11598951
4-chloro-N-[5-chloro-2-(5-chloro-2-methylpyridine-3-carbonyl)pyridin-3-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 11613372
4-Chloro-N-[5-chloro-2-(2-methanesulfonyl-benzoyl)-pyridin-3-yl]-3-trifluoromethyl-benzenesulfonamide
CID 11613713
4-Chloro-N-[5-chloro-2-(2-methanesulfonyl-benzoyl)-6-methyl-pyridin-3-yl]-3-trifluoromethyl-benzenesulfonamide
CID 11642632
4-chloro-N-[5-chloro-2-(2-chlorobenzoyl)pyridin-3-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 11670689

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[5-chloro-6-methyl-2-(2-methylsulfanylbenzoyl)-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfinamide?
The IUPAC name of 4-chloro-N-[5-chloro-6-methyl-2-(2-methylsulfanylbenzoyl)-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfinamide (CID 143262594) is 4-chloro-N-[5-chloro-6-methyl-2-(2-methylsulfanylbenzoyl)-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfinamide.
What is the SMILES notation for 4-chloro-N-[5-chloro-6-methyl-2-(2-methylsulfanylbenzoyl)-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfinamide?
The canonical SMILES for 4-chloro-N-[5-chloro-6-methyl-2-(2-methylsulfanylbenzoyl)-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfinamide is COCN(c1cc(Cl)c(C)nc1C(=O)c1ccccc1SC)S(=O)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 4-chloro-N-[5-chloro-6-methyl-2-(2-methylsulfanylbenzoyl)-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfinamide?
The InChIKey is MRKDWGNDIGQZLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2F3N2O3S2/c1-13-18(25)11-19(21(29-13)22(31)15-6-4-5-7-20(15)34-3)30(12-33-2)35(32)14-8-9-17(24)16(10-14)23(26,27)28/h4-11H,12H2,1-3H3.
What are the key properties of 4-chloro-N-[5-chloro-6-methyl-2-(2-methylsulfanylbenzoyl)-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfinamide?
4-chloro-N-[5-chloro-6-methyl-2-(2-methylsulfanylbenzoyl)-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfinamide has a molecular weight of 563.45 g/mol, XLogP of 6.80, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[5-chloro-6-methyl-2-(2-methylsulfanylbenzoyl)-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfinamide is sourced from PubChem (CID 143262594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).