methyl 4-[(benzylsulfonylamino)methyl]-2-fluorobenzoate

C16H16FNO4S — CID 126506140

IUPACmethyl 4-[(benzylsulfonylamino)methyl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(CNS(=O)(=O)Cc2ccccc2)cc1F
InChIInChI=1S/C16H16FNO4S/c1-22-16(19)14-8-7-13(9-15(14)17)10-18-23(20,21)11-12-5-3-2-4-6-12/h2-9,18H,10-11H2,1H3
InChIKeyHBMCNGRCZJRRBE-UHFFFAOYSA-N
MW337.37 g/mol
LogP2.23
Rot. Bonds6

About methyl 4-[(benzylsulfonylamino)methyl]-2-fluorobenzoate

methyl 4-[(benzylsulfonylamino)methyl]-2-fluorobenzoate (PubChem CID 126506140) has the molecular formula C16H16FNO4S and a molecular weight of 337.37 g/mol. Its IUPAC name is methyl 4-[(benzylsulfonylamino)methyl]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[(benzylsulfonylamino)methyl]-2-fluorobenzoate
PubChem CID126506140
Molecular FormulaC16H16FNO4S
Molecular Weight337.37 g/mol
Exact Mass337.08
IUPAC Namemethyl 4-[(benzylsulfonylamino)methyl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(CNS(=O)(=O)Cc2ccccc2)cc1F
InChIInChI=1S/C16H16FNO4S/c1-22-16(19)14-8-7-13(9-15(14)17)10-18-23(20,21)11-12-5-3-2-4-6-12/h2-9,18H,10-11H2,1H3
InChIKeyHBMCNGRCZJRRBE-UHFFFAOYSA-N
XLogP2.23
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-phenyl-N-[(3,4,5-trifluorophenyl)methyl]methanesulfonamide
CID 3761631
methyl 2-fluoro-4-[(2-methylanilino)methyl]benzoate
CID 106699598
methyl 4-[(2-bromoanilino)methyl]-2-fluorobenzoate
CID 106699571
methyl 2-fluoro-4-[[(2-methoxy-2-oxoethyl)amino]methyl]benzoate
CID 106699486
methyl 2-fluoro-4-[[(2-methoxy-2-methylpropyl)amino]methyl]benzoate
CID 106700478
methyl 2-fluoro-4-[(2-methylpropylamino)methyl]benzoate
CID 106699480
4-(benzylsulfonylmethyl)-2-fluorobenzoic acid
CID 106698972
methyl 4-[(2,6-dibromoanilino)methyl]-2-fluorobenzoate
CID 107601031
methyl 2-fluoro-4-[(3-methoxy-3-oxopropyl)sulfonylmethyl]benzoate
CID 106698985
methyl 2-fluoro-4-[(5-methylhexan-2-ylamino)methyl]benzoate
CID 106700083
methyl 2-fluoro-4-[(1-hydroxypropan-2-ylamino)methyl]benzoate
CID 106699716
1-(4-fluorophenyl)-N-[(3-methoxyphenyl)methyl]methanesulfonamide
CID 51339544

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(benzylsulfonylamino)methyl]-2-fluorobenzoate?
The IUPAC name of methyl 4-[(benzylsulfonylamino)methyl]-2-fluorobenzoate (CID 126506140) is methyl 4-[(benzylsulfonylamino)methyl]-2-fluorobenzoate.
What is the SMILES notation for methyl 4-[(benzylsulfonylamino)methyl]-2-fluorobenzoate?
The canonical SMILES for methyl 4-[(benzylsulfonylamino)methyl]-2-fluorobenzoate is COC(=O)c1ccc(CNS(=O)(=O)Cc2ccccc2)cc1F.
What is the InChIKey of methyl 4-[(benzylsulfonylamino)methyl]-2-fluorobenzoate?
The InChIKey is HBMCNGRCZJRRBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO4S/c1-22-16(19)14-8-7-13(9-15(14)17)10-18-23(20,21)11-12-5-3-2-4-6-12/h2-9,18H,10-11H2,1H3.
What are the key properties of methyl 4-[(benzylsulfonylamino)methyl]-2-fluorobenzoate?
methyl 4-[(benzylsulfonylamino)methyl]-2-fluorobenzoate has a molecular weight of 337.37 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(benzylsulfonylamino)methyl]-2-fluorobenzoate is sourced from PubChem (CID 126506140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).