methyl 4-[(2-bromo-4-fluorophenyl)methyl-methylsulfonylamino]benzoate

C16H15BrFNO4S — CID 56578849

IUPACmethyl 4-[(2-bromo-4-fluorophenyl)methyl-methylsulfonylamino]benzoate
SMILESCOC(=O)c1ccc(N(Cc2ccc(F)cc2Br)S(C)(=O)=O)cc1
InChIInChI=1S/C16H15BrFNO4S/c1-23-16(20)11-4-7-14(8-5-11)19(24(2,21)22)10-12-3-6-13(18)9-15(12)17/h3-9H,10H2,1-2H3
InChIKeyQQFWXKRJQBDUDD-UHFFFAOYSA-N
MW416.27 g/mol
LogP3.34
Rot. Bonds5

About methyl 4-[(2-bromo-4-fluorophenyl)methyl-methylsulfonylamino]benzoate

methyl 4-[(2-bromo-4-fluorophenyl)methyl-methylsulfonylamino]benzoate (PubChem CID 56578849) has the molecular formula C16H15BrFNO4S and a molecular weight of 416.27 g/mol. Its IUPAC name is methyl 4-[(2-bromo-4-fluorophenyl)methyl-methylsulfonylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2-bromo-4-fluorophenyl)methyl-methylsulfonylamino]benzoate
PubChem CID56578849
Molecular FormulaC16H15BrFNO4S
Molecular Weight416.27 g/mol
Exact Mass414.99
IUPAC Namemethyl 4-[(2-bromo-4-fluorophenyl)methyl-methylsulfonylamino]benzoate
SMILESCOC(=O)c1ccc(N(Cc2ccc(F)cc2Br)S(C)(=O)=O)cc1
InChIInChI=1S/C16H15BrFNO4S/c1-23-16(20)11-4-7-14(8-5-11)19(24(2,21)22)10-12-3-6-13(18)9-15(12)17/h3-9H,10H2,1-2H3
InChIKeyQQFWXKRJQBDUDD-UHFFFAOYSA-N
XLogP3.34
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.27
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[(5-bromo-2-methoxyphenyl)methyl-methylsulfonylamino]benzoate
CID 56578687
CID 145239090
CID 145239090
methyl 4-(bromomethyl)-3-fluorobenzoate;methyl 3-fluoro-4-[(4-methyl-N-methylsulfonylanilino)methyl]benzoate;N-(4-methylphenyl)methanesulfonamide
CID 162161776
methyl 4-[[2-(3-fluoroanilino)-2-oxoethyl]-methylsulfonylamino]benzoate
CID 113156070
methyl 4-[[2-(4-bromoanilino)-2-oxoethyl]-methylsulfonylamino]benzoate
CID 56539381
N-(2,4-difluorophenyl)-4-[(2-fluorophenyl)methyl-methylsulfonylamino]benzamide
CID 19062175
methyl 3-bromo-4-[(4-fluoroanilino)methyl]benzoate
CID 102766440
methyl 4-[2-(methoxycarbonylamino)ethyl-methylsulfonylamino]benzoate
CID 113071235
CID 145238312
CID 145238312
methyl 4-[(Z)-[[4-[(2-chlorophenyl)methyl-methylsulfonylamino]benzoyl]hydrazinylidene]methyl]benzoate
CID 92644414
3-[(4-fluoro-N-methylsulfonylanilino)methyl]-4-methoxy-N-(1-phenylethyl)benzamide
CID 133230904
methyl 4-[(2,4-difluorophenyl)methyl]benzoate
CID 101156425

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-bromo-4-fluorophenyl)methyl-methylsulfonylamino]benzoate?
The IUPAC name of methyl 4-[(2-bromo-4-fluorophenyl)methyl-methylsulfonylamino]benzoate (CID 56578849) is methyl 4-[(2-bromo-4-fluorophenyl)methyl-methylsulfonylamino]benzoate.
What is the SMILES notation for methyl 4-[(2-bromo-4-fluorophenyl)methyl-methylsulfonylamino]benzoate?
The canonical SMILES for methyl 4-[(2-bromo-4-fluorophenyl)methyl-methylsulfonylamino]benzoate is COC(=O)c1ccc(N(Cc2ccc(F)cc2Br)S(C)(=O)=O)cc1.
What is the InChIKey of methyl 4-[(2-bromo-4-fluorophenyl)methyl-methylsulfonylamino]benzoate?
The InChIKey is QQFWXKRJQBDUDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrFNO4S/c1-23-16(20)11-4-7-14(8-5-11)19(24(2,21)22)10-12-3-6-13(18)9-15(12)17/h3-9H,10H2,1-2H3.
What are the key properties of methyl 4-[(2-bromo-4-fluorophenyl)methyl-methylsulfonylamino]benzoate?
methyl 4-[(2-bromo-4-fluorophenyl)methyl-methylsulfonylamino]benzoate has a molecular weight of 416.27 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-bromo-4-fluorophenyl)methyl-methylsulfonylamino]benzoate is sourced from PubChem (CID 56578849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).