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

C22H18ClF3N2O4S — CID 66601329

IUPACmethyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(4-methylphenyl)methyl]sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N(Cc2ccc(C)cc2)c2ncc(C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C22H18ClF3N2O4S/c1-14-3-5-15(6-4-14)13-28(20-19(23)11-17(12-27-20)22(24,25)26)33(30,31)18-9-7-16(8-10-18)21(29)32-2/h3-12H,13H2,1-2H3
InChIKeyZBQONOZHVOTAAO-UHFFFAOYSA-N
MW498.91 g/mol
LogP5.24
Rot. Bonds6

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

methyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(4-methylphenyl)methyl]sulfamoyl]benzoate (PubChem CID 66601329) has the molecular formula C22H18ClF3N2O4S and a molecular weight of 498.91 g/mol. Its IUPAC name is methyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(4-methylphenyl)methyl]sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(4-methylphenyl)methyl]sulfamoyl]benzoate
PubChem CID66601329
Molecular FormulaC22H18ClF3N2O4S
Molecular Weight498.91 g/mol
Exact Mass498.06
IUPAC Namemethyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(4-methylphenyl)methyl]sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N(Cc2ccc(C)cc2)c2ncc(C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C22H18ClF3N2O4S/c1-14-3-5-15(6-4-14)13-28(20-19(23)11-17(12-27-20)22(24,25)26)33(30,31)18-9-7-16(8-10-18)21(29)32-2/h3-12H,13H2,1-2H3
InChIKeyZBQONOZHVOTAAO-UHFFFAOYSA-N
XLogP5.24
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.91
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

methyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(1-cyclopropylindazol-5-yl)methyl]sulfamoyl]benzoate
CID 66837893
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-[benzyl-(3,5-dichloro-2-pyridinyl)sulfamoyl]benzoate
CID 66601084
methyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]sulfamoyl]benzoate
CID 66601382
N-benzyl-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-methylbenzenesulfonamide
CID 141280135
methyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(1-methylindazol-5-yl)methyl]sulfamoyl]-3-ethylbenzoate
CID 66837878
methyl 4-[(5-chloro-3-methyl-2-pyridinyl)-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]sulfamoyl]benzoate
CID 66601389
4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]sulfamoyl]benzoic acid
CID 66601030
N-benzyl-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-fluorobenzenesulfonamide
CID 141280144
methyl 4-[benzyl-(3-methyl-2-pyridinyl)sulfamoyl]benzoate
CID 66601124
N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[(2-fluorophenyl)methyl]benzenesulfonamide
CID 141280156

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(4-methylphenyl)methyl]sulfamoyl]benzoate?
The IUPAC name of methyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(4-methylphenyl)methyl]sulfamoyl]benzoate (CID 66601329) is methyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(4-methylphenyl)methyl]sulfamoyl]benzoate.
What is the SMILES notation for methyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(4-methylphenyl)methyl]sulfamoyl]benzoate?
The canonical SMILES for methyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(4-methylphenyl)methyl]sulfamoyl]benzoate is COC(=O)c1ccc(S(=O)(=O)N(Cc2ccc(C)cc2)c2ncc(C(F)(F)F)cc2Cl)cc1.
What is the InChIKey of methyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(4-methylphenyl)methyl]sulfamoyl]benzoate?
The InChIKey is ZBQONOZHVOTAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF3N2O4S/c1-14-3-5-15(6-4-14)13-28(20-19(23)11-17(12-27-20)22(24,25)26)33(30,31)18-9-7-16(8-10-18)21(29)32-2/h3-12H,13H2,1-2H3.
What are the key properties of methyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(4-methylphenyl)methyl]sulfamoyl]benzoate?
methyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(4-methylphenyl)methyl]sulfamoyl]benzoate has a molecular weight of 498.91 g/mol, XLogP of 5.24, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(4-methylphenyl)methyl]sulfamoyl]benzoate is sourced from PubChem (CID 66601329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).