methyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]sulfamoyl]benzoate

C23H16ClF3N4O5S — CID 66601382

IUPACmethyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N(Cc2noc(-c3ccccc3)n2)c2ncc(C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C23H16ClF3N4O5S/c1-35-22(32)15-7-9-17(10-8-15)37(33,34)31(20-18(24)11-16(12-28-20)23(25,26)27)13-19-29-21(36-30-19)14-5-3-2-4-6-14/h2-12H,13H2,1H3
InChIKeyMOGIUTJIRQVBHD-UHFFFAOYSA-N
MW552.92 g/mol
LogP4.99
Rot. Bonds7

About methyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]sulfamoyl]benzoate

methyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]sulfamoyl]benzoate (PubChem CID 66601382) has the molecular formula C23H16ClF3N4O5S and a molecular weight of 552.92 g/mol. Its IUPAC name is methyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]sulfamoyl]benzoate
PubChem CID66601382
Molecular FormulaC23H16ClF3N4O5S
Molecular Weight552.92 g/mol
Exact Mass552.05
IUPAC Namemethyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N(Cc2noc(-c3ccccc3)n2)c2ncc(C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C23H16ClF3N4O5S/c1-35-22(32)15-7-9-17(10-8-15)37(33,34)31(20-18(24)11-16(12-28-20)23(25,26)27)13-19-29-21(36-30-19)14-5-3-2-4-6-14/h2-12H,13H2,1H3
InChIKeyMOGIUTJIRQVBHD-UHFFFAOYSA-N
XLogP4.99
TPSA115.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.92
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(5-phenyl-1,2,4-oxadiazol-3-yl)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

4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]sulfamoyl]benzoic acid
CID 66601030
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-[benzyl-(3,5-dichloro-2-pyridinyl)sulfamoyl]benzoate
CID 66601084
methyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(1-cyclopropylindazol-5-yl)methyl]sulfamoyl]benzoate
CID 66837893
N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[(2-fluorophenyl)methyl]benzenesulfonamide
CID 141280156
N-benzyl-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-methylbenzenesulfonamide
CID 141280135
3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-5-phenyl-1,2,4-oxadiazole
CID 154794042
methyl 4-[(5-chloro-3-methyl-2-pyridinyl)-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]sulfamoyl]benzoate
CID 66601389
methyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(1-methylindazol-5-yl)methyl]sulfamoyl]-3-ethylbenzoate
CID 66837878
methyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(2-hydroxyphenyl)methyl]amino]-3-fluorobenzoate
CID 91810182

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]sulfamoyl]benzoate?
The IUPAC name of methyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]sulfamoyl]benzoate (CID 66601382) is methyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]sulfamoyl]benzoate.
What is the SMILES notation for methyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]sulfamoyl]benzoate?
The canonical SMILES for methyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]sulfamoyl]benzoate is COC(=O)c1ccc(S(=O)(=O)N(Cc2noc(-c3ccccc3)n2)c2ncc(C(F)(F)F)cc2Cl)cc1.
What is the InChIKey of methyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]sulfamoyl]benzoate?
The InChIKey is MOGIUTJIRQVBHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClF3N4O5S/c1-35-22(32)15-7-9-17(10-8-15)37(33,34)31(20-18(24)11-16(12-28-20)23(25,26)27)13-19-29-21(36-30-19)14-5-3-2-4-6-14/h2-12H,13H2,1H3.
What are the key properties of methyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]sulfamoyl]benzoate?
methyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]sulfamoyl]benzoate has a molecular weight of 552.92 g/mol, XLogP of 4.99, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]sulfamoyl]benzoate is sourced from PubChem (CID 66601382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).