methyl 3-[(4-fluorophenyl)sulfonylamino]-5-[[(4-methyl-1,2,5-oxadiazole-3-carbonyl)amino]methyl]benzoate

C19H17FN4O6S — CID 42246473

IUPACmethyl 3-[(4-fluorophenyl)sulfonylamino]-5-[[(4-methyl-1,2,5-oxadiazole-3-carbonyl)amino]methyl]benzoate
SMILESCOC(=O)c1cc(CNC(=O)c2nonc2C)cc(NS(=O)(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C19H17FN4O6S/c1-11-17(23-30-22-11)18(25)21-10-12-7-13(19(26)29-2)9-15(8-12)24-31(27,28)16-5-3-14(20)4-6-16/h3-9,24H,10H2,1-2H3,(H,21,25)
InChIKeyFAOATCRWEIYGAD-UHFFFAOYSA-N
MW448.43 g/mol
LogP2.03
Rot. Bonds7

About methyl 3-[(4-fluorophenyl)sulfonylamino]-5-[[(4-methyl-1,2,5-oxadiazole-3-carbonyl)amino]methyl]benzoate

methyl 3-[(4-fluorophenyl)sulfonylamino]-5-[[(4-methyl-1,2,5-oxadiazole-3-carbonyl)amino]methyl]benzoate (PubChem CID 42246473) has the molecular formula C19H17FN4O6S and a molecular weight of 448.43 g/mol. Its IUPAC name is methyl 3-[(4-fluorophenyl)sulfonylamino]-5-[[(4-methyl-1,2,5-oxadiazole-3-carbonyl)amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(4-fluorophenyl)sulfonylamino]-5-[[(4-methyl-1,2,5-oxadiazole-3-carbonyl)amino]methyl]benzoate
PubChem CID42246473
Molecular FormulaC19H17FN4O6S
Molecular Weight448.43 g/mol
Exact Mass448.09
IUPAC Namemethyl 3-[(4-fluorophenyl)sulfonylamino]-5-[[(4-methyl-1,2,5-oxadiazole-3-carbonyl)amino]methyl]benzoate
SMILESCOC(=O)c1cc(CNC(=O)c2nonc2C)cc(NS(=O)(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C19H17FN4O6S/c1-11-17(23-30-22-11)18(25)21-10-12-7-13(19(26)29-2)9-15(8-12)24-31(27,28)16-5-3-14(20)4-6-16/h3-9,24H,10H2,1-2H3,(H,21,25)
InChIKeyFAOATCRWEIYGAD-UHFFFAOYSA-N
XLogP2.03
TPSA140.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.43
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 3-[(4-fluorophenyl)sulfonylamino]-5-[[(4-methyl-1,2,5-oxadiazole-3-carbonyl)amino]methyl]benzoate with MolForge

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Related Compounds

methyl 3-[(4-fluorophenyl)sulfonylamino]-5-[(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)methyl]benzoate
CID 42170807
methyl 3-[(4-fluorophenyl)sulfonylamino]-5-[[[2-(1,3-thiazol-4-yl)acetyl]amino]methyl]benzoate
CID 42484012
dimethyl 5-[(4-fluorophenyl)sulfonylamino]benzene-1,3-dicarboxylate
CID 1050459
methyl 3-[[[(4R)-2,2-dimethyloxane-4-carbonyl]amino]methyl]-5-[(4-fluorophenyl)sulfonylamino]benzoate
CID 26355225
methyl 3-[[[2-(benzimidazol-1-yl)acetyl]amino]methyl]-5-[(4-fluorophenyl)sulfonylamino]benzoate
CID 42431934
methyl 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-5-[[(2-methylbenzoyl)amino]methyl]benzoate
CID 42163049
methyl 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-5-[(furan-3-carbonylamino)methyl]benzoate
CID 42431853
4-[(4-fluorophenyl)sulfamoyl]-N-[(4-methylphenyl)methyl]benzamide
CID 26850932
methyl 3-(benzamidomethyl)-5-[(2-chlorophenyl)sulfonylamino]benzoate
CID 42276717
N-[(4-methoxyphenyl)methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
CID 110691868
ethyl 4-[(4-fluorophenyl)sulfonylamino]benzoate
CID 796321
dimethyl 5-[(3,4-dimethylphenyl)sulfonylamino]benzene-1,3-dicarboxylate
CID 22774942

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-fluorophenyl)sulfonylamino]-5-[[(4-methyl-1,2,5-oxadiazole-3-carbonyl)amino]methyl]benzoate?
The IUPAC name of methyl 3-[(4-fluorophenyl)sulfonylamino]-5-[[(4-methyl-1,2,5-oxadiazole-3-carbonyl)amino]methyl]benzoate (CID 42246473) is methyl 3-[(4-fluorophenyl)sulfonylamino]-5-[[(4-methyl-1,2,5-oxadiazole-3-carbonyl)amino]methyl]benzoate.
What is the SMILES notation for methyl 3-[(4-fluorophenyl)sulfonylamino]-5-[[(4-methyl-1,2,5-oxadiazole-3-carbonyl)amino]methyl]benzoate?
The canonical SMILES for methyl 3-[(4-fluorophenyl)sulfonylamino]-5-[[(4-methyl-1,2,5-oxadiazole-3-carbonyl)amino]methyl]benzoate is COC(=O)c1cc(CNC(=O)c2nonc2C)cc(NS(=O)(=O)c2ccc(F)cc2)c1.
What is the InChIKey of methyl 3-[(4-fluorophenyl)sulfonylamino]-5-[[(4-methyl-1,2,5-oxadiazole-3-carbonyl)amino]methyl]benzoate?
The InChIKey is FAOATCRWEIYGAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4O6S/c1-11-17(23-30-22-11)18(25)21-10-12-7-13(19(26)29-2)9-15(8-12)24-31(27,28)16-5-3-14(20)4-6-16/h3-9,24H,10H2,1-2H3,(H,21,25).
What are the key properties of methyl 3-[(4-fluorophenyl)sulfonylamino]-5-[[(4-methyl-1,2,5-oxadiazole-3-carbonyl)amino]methyl]benzoate?
methyl 3-[(4-fluorophenyl)sulfonylamino]-5-[[(4-methyl-1,2,5-oxadiazole-3-carbonyl)amino]methyl]benzoate has a molecular weight of 448.43 g/mol, XLogP of 2.03, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-fluorophenyl)sulfonylamino]-5-[[(4-methyl-1,2,5-oxadiazole-3-carbonyl)amino]methyl]benzoate is sourced from PubChem (CID 42246473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).