methyl 4-[(3,5-difluorophenyl)sulfonyl-methylamino]butanoate

C12H15F2NO4S — CID 60715418

IUPACmethyl 4-[(3,5-difluorophenyl)sulfonyl-methylamino]butanoate
SMILESCOC(=O)CCCN(C)S(=O)(=O)c1cc(F)cc(F)c1
InChIInChI=1S/C12H15F2NO4S/c1-15(5-3-4-12(16)19-2)20(17,18)11-7-9(13)6-10(14)8-11/h6-8H,3-5H2,1-2H3
InChIKeyNRYAQACVEZHIBT-UHFFFAOYSA-N
MW307.32 g/mol
LogP1.54
Rot. Bonds6

About methyl 4-[(3,5-difluorophenyl)sulfonyl-methylamino]butanoate

methyl 4-[(3,5-difluorophenyl)sulfonyl-methylamino]butanoate (PubChem CID 60715418) has the molecular formula C12H15F2NO4S and a molecular weight of 307.32 g/mol. Its IUPAC name is methyl 4-[(3,5-difluorophenyl)sulfonyl-methylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[(3,5-difluorophenyl)sulfonyl-methylamino]butanoate
PubChem CID60715418
Molecular FormulaC12H15F2NO4S
Molecular Weight307.32 g/mol
Exact Mass307.07
IUPAC Namemethyl 4-[(3,5-difluorophenyl)sulfonyl-methylamino]butanoate
SMILESCOC(=O)CCCN(C)S(=O)(=O)c1cc(F)cc(F)c1
InChIInChI=1S/C12H15F2NO4S/c1-15(5-3-4-12(16)19-2)20(17,18)11-7-9(13)6-10(14)8-11/h6-8H,3-5H2,1-2H3
InChIKeyNRYAQACVEZHIBT-UHFFFAOYSA-N
XLogP1.54
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.32
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[(3-amino-5-fluoro-4-methylphenyl)sulfonyl-methylamino]butanoate
CID 116791607
methyl 4-[(4-methoxyphenyl)sulfonyl-methylamino]butanoate
CID 60712386
methyl 4-[(2,6-difluorophenyl)sulfonyl-methylamino]butanoate
CID 60715440
methyl 4-[(4-ethoxyphenyl)sulfonyl-methylamino]butanoate
CID 60715335
methyl 6-[(3,5-difluorophenyl)sulfonylamino]hexanoate
CID 43409144
methyl 4-[(2,4-dimethylphenyl)sulfonyl-methylamino]butanoate
CID 60715387
methyl 4-[methyl(trifluoromethylsulfonyl)amino]butanoate
CID 55208594
methyl 4-[(2-amino-4-bromophenyl)sulfonyl-methylamino]butanoate
CID 61105145
methyl 4-[(4-bromo-2-chlorophenyl)sulfonyl-methylamino]butanoate
CID 60715415
methyl 2-[4-[4-[(4-fluorophenyl)sulfonyl-methylamino]butanoylamino]phenoxy]acetate
CID 55708813
methyl 4-[(2,3-dimethyl-5-nitrophenyl)sulfonyl-methylamino]butanoate
CID 39666496
[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate
CID 55420276

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3,5-difluorophenyl)sulfonyl-methylamino]butanoate?
The IUPAC name of methyl 4-[(3,5-difluorophenyl)sulfonyl-methylamino]butanoate (CID 60715418) is methyl 4-[(3,5-difluorophenyl)sulfonyl-methylamino]butanoate.
What is the SMILES notation for methyl 4-[(3,5-difluorophenyl)sulfonyl-methylamino]butanoate?
The canonical SMILES for methyl 4-[(3,5-difluorophenyl)sulfonyl-methylamino]butanoate is COC(=O)CCCN(C)S(=O)(=O)c1cc(F)cc(F)c1.
What is the InChIKey of methyl 4-[(3,5-difluorophenyl)sulfonyl-methylamino]butanoate?
The InChIKey is NRYAQACVEZHIBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO4S/c1-15(5-3-4-12(16)19-2)20(17,18)11-7-9(13)6-10(14)8-11/h6-8H,3-5H2,1-2H3.
What are the key properties of methyl 4-[(3,5-difluorophenyl)sulfonyl-methylamino]butanoate?
methyl 4-[(3,5-difluorophenyl)sulfonyl-methylamino]butanoate has a molecular weight of 307.32 g/mol, XLogP of 1.54, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3,5-difluorophenyl)sulfonyl-methylamino]butanoate is sourced from PubChem (CID 60715418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).