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

C22H19Cl2F3N2O4S — CID 67031846

IUPAC4-chloro-N-[5-chloro-2-(2-methoxy-6-methylphenyl)-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide
SMILESCOCN(c1cc(Cl)cnc1-c1c(C)cccc1OC)S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C22H19Cl2F3N2O4S/c1-13-5-4-6-19(33-3)20(13)21-18(9-14(23)11-28-21)29(12-32-2)34(30,31)15-7-8-17(24)16(10-15)22(25,26)27/h4-11H,12H2,1-3H3
InChIKeyYPSVMLCVYBLQQS-UHFFFAOYSA-N
MW535.37 g/mol
LogP6.19
Rot. Bonds7

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

4-chloro-N-[5-chloro-2-(2-methoxy-6-methylphenyl)-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 67031846) 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]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[5-chloro-2-(2-methoxy-6-methylphenyl)-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide
PubChem CID67031846
Molecular FormulaC22H19Cl2F3N2O4S
Molecular Weight535.37 g/mol
Exact Mass534.04
IUPAC Name4-chloro-N-[5-chloro-2-(2-methoxy-6-methylphenyl)-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide
SMILESCOCN(c1cc(Cl)cnc1-c1c(C)cccc1OC)S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C22H19Cl2F3N2O4S/c1-13-5-4-6-19(33-3)20(13)21-18(9-14(23)11-28-21)29(12-32-2)34(30,31)15-7-8-17(24)16(10-15)22(25,26)27/h4-11H,12H2,1-3H3
InChIKeyYPSVMLCVYBLQQS-UHFFFAOYSA-N
XLogP6.19
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.37
LogP ≤ 56.19
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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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[5-chloro-2-(2-methoxy-6-methylphenyl)-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-[5-chloro-2-(2-methoxy-6-methylphenyl)-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide (CID 67031846) is 4-chloro-N-[5-chloro-2-(2-methoxy-6-methylphenyl)-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[5-chloro-2-(2-methoxy-6-methylphenyl)-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[5-chloro-2-(2-methoxy-6-methylphenyl)-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide is COCN(c1cc(Cl)cnc1-c1c(C)cccc1OC)S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 4-chloro-N-[5-chloro-2-(2-methoxy-6-methylphenyl)-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is YPSVMLCVYBLQQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2F3N2O4S/c1-13-5-4-6-19(33-3)20(13)21-18(9-14(23)11-28-21)29(12-32-2)34(30,31)15-7-8-17(24)16(10-15)22(25,26)27/h4-11H,12H2,1-3H3.
What are the key properties of 4-chloro-N-[5-chloro-2-(2-methoxy-6-methylphenyl)-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide?
4-chloro-N-[5-chloro-2-(2-methoxy-6-methylphenyl)-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 535.37 g/mol, XLogP of 6.19, 7 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-2-(2-methoxy-6-methylphenyl)-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 67031846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).