methyl 4-[(5-chloro-3-methyl-2-pyridinyl)-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]sulfamoyl]benzoate

C22H17Cl2F3N2O4S — CID 66601389

IUPACmethyl 4-[(5-chloro-3-methyl-2-pyridinyl)-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2C(F)(F)F)c2ncc(Cl)cc2C)cc1
InChIInChI=1S/C22H17Cl2F3N2O4S/c1-13-9-17(24)11-28-20(13)29(12-15-3-6-16(23)10-19(15)22(25,26)27)34(31,32)18-7-4-14(5-8-18)21(30)33-2/h3-11H,12H2,1-2H3
InChIKeyLXKJMJKBZWKSQT-UHFFFAOYSA-N
MW533.36 g/mol
LogP5.90
Rot. Bonds6

About methyl 4-[(5-chloro-3-methyl-2-pyridinyl)-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]sulfamoyl]benzoate

methyl 4-[(5-chloro-3-methyl-2-pyridinyl)-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]sulfamoyl]benzoate (PubChem CID 66601389) has the molecular formula C22H17Cl2F3N2O4S and a molecular weight of 533.36 g/mol. Its IUPAC name is methyl 4-[(5-chloro-3-methyl-2-pyridinyl)-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(5-chloro-3-methyl-2-pyridinyl)-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]sulfamoyl]benzoate
PubChem CID66601389
Molecular FormulaC22H17Cl2F3N2O4S
Molecular Weight533.36 g/mol
Exact Mass532.02
IUPAC Namemethyl 4-[(5-chloro-3-methyl-2-pyridinyl)-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2C(F)(F)F)c2ncc(Cl)cc2C)cc1
InChIInChI=1S/C22H17Cl2F3N2O4S/c1-13-9-17(24)11-28-20(13)29(12-15-3-6-16(23)10-19(15)22(25,26)27)34(31,32)18-7-4-14(5-8-18)21(30)33-2/h3-11H,12H2,1-2H3
InChIKeyLXKJMJKBZWKSQT-UHFFFAOYSA-N
XLogP5.90
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.36
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[(5-chloro-3-methyl-2-pyridinyl)-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]sulfamoyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[benzyl-(3,5-dichloro-2-pyridinyl)sulfamoyl]benzoate
CID 66601084
methyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(4-methylphenyl)methyl]sulfamoyl]benzoate
CID 66601329
methyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-(cyclopentylmethyl)sulfamoyl]benzoate
CID 66600713
methyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-(cyclohexylmethyl)sulfamoyl]benzoate
CID 66601466
methyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]sulfamoyl]benzoate
CID 66601382
methyl 4-[3-[4-chloro-2-(trifluoromethyl)phenyl]-2-nitropropyl]-3-hydroxybenzoate
CID 155716097
methyl 4-[benzyl-(3-methyl-2-pyridinyl)sulfamoyl]benzoate
CID 66601124
methyl 4-[(3-chloro-1-benzothiophen-2-yl)-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]sulfamoyl]benzoate
CID 66907323
methyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(1-cyclopropylindazol-5-yl)methyl]sulfamoyl]benzoate
CID 66837893
methyl 3-[[4-chloro-2-(trifluoromethyl)phenyl]sulfonylamino]-4-methylbenzoate
CID 17480007
methyl 4-[(5-chloro-2-pyridinyl)sulfonimidoyl]benzoate
CID 168792392
methyl 4-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]benzoate
CID 26057385

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5-chloro-3-methyl-2-pyridinyl)-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]sulfamoyl]benzoate?
The IUPAC name of methyl 4-[(5-chloro-3-methyl-2-pyridinyl)-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]sulfamoyl]benzoate (CID 66601389) is methyl 4-[(5-chloro-3-methyl-2-pyridinyl)-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]sulfamoyl]benzoate.
What is the SMILES notation for methyl 4-[(5-chloro-3-methyl-2-pyridinyl)-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]sulfamoyl]benzoate?
The canonical SMILES for methyl 4-[(5-chloro-3-methyl-2-pyridinyl)-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]sulfamoyl]benzoate is COC(=O)c1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2C(F)(F)F)c2ncc(Cl)cc2C)cc1.
What is the InChIKey of methyl 4-[(5-chloro-3-methyl-2-pyridinyl)-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]sulfamoyl]benzoate?
The InChIKey is LXKJMJKBZWKSQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2F3N2O4S/c1-13-9-17(24)11-28-20(13)29(12-15-3-6-16(23)10-19(15)22(25,26)27)34(31,32)18-7-4-14(5-8-18)21(30)33-2/h3-11H,12H2,1-2H3.
What are the key properties of methyl 4-[(5-chloro-3-methyl-2-pyridinyl)-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]sulfamoyl]benzoate?
methyl 4-[(5-chloro-3-methyl-2-pyridinyl)-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]sulfamoyl]benzoate has a molecular weight of 533.36 g/mol, XLogP of 5.90, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5-chloro-3-methyl-2-pyridinyl)-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]sulfamoyl]benzoate is sourced from PubChem (CID 66601389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).