methyl (2S)-2-[benzyl-(2-fluoro-5-methylphenyl)sulfonylamino]propanoate

C18H20FNO4S — CID 75396161

IUPACmethyl (2S)-2-[benzyl-(2-fluoro-5-methylphenyl)sulfonylamino]propanoate
SMILESCOC(=O)[C@H](C)N(Cc1ccccc1)S(=O)(=O)c1cc(C)ccc1F
InChIInChI=1S/C18H20FNO4S/c1-13-9-10-16(19)17(11-13)25(22,23)20(14(2)18(21)24-3)12-15-7-5-4-6-8-15/h4-11,14H,12H2,1-3H3/t14-/m0/s1
InChIKeyXGXZQIFTIOZLIK-AWEZNQCLSA-N
MW365.43 g/mol
LogP2.89
Rot. Bonds6

About methyl (2S)-2-[benzyl-(2-fluoro-5-methylphenyl)sulfonylamino]propanoate

methyl (2S)-2-[benzyl-(2-fluoro-5-methylphenyl)sulfonylamino]propanoate (PubChem CID 75396161) has the molecular formula C18H20FNO4S and a molecular weight of 365.43 g/mol. Its IUPAC name is methyl (2S)-2-[benzyl-(2-fluoro-5-methylphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[benzyl-(2-fluoro-5-methylphenyl)sulfonylamino]propanoate
PubChem CID75396161
Molecular FormulaC18H20FNO4S
Molecular Weight365.43 g/mol
Exact Mass365.11
IUPAC Namemethyl (2S)-2-[benzyl-(2-fluoro-5-methylphenyl)sulfonylamino]propanoate
SMILESCOC(=O)[C@H](C)N(Cc1ccccc1)S(=O)(=O)c1cc(C)ccc1F
InChIInChI=1S/C18H20FNO4S/c1-13-9-10-16(19)17(11-13)25(22,23)20(14(2)18(21)24-3)12-15-7-5-4-6-8-15/h4-11,14H,12H2,1-3H3/t14-/m0/s1
InChIKeyXGXZQIFTIOZLIK-AWEZNQCLSA-N
XLogP2.89
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-2,5-difluoro-N-propan-2-ylbenzenesulfonamide
CID 60516930
methyl (2S)-2-[benzyl-[3-(dimethylcarbamoyl)phenyl]sulfonylamino]propanoate
CID 71905541
3-[ethyl-(2-fluoro-5-methylphenyl)sulfonylamino]butanoic acid
CID 62826714
N-benzyl-2-fluoro-5-methyl-N-propan-2-ylbenzamide
CID 62509539
methyl 3-[(2-fluoro-5-methylphenyl)sulfonylamino]-2-hydroxypropanoate
CID 103878696
methyl (2S)-2-[acetyl(benzyl)amino]propanoate
CID 75437880
N-benzyl-N-(2-hydrazinyl-2-oxoethyl)-2-methoxy-5-methylbenzenesulfonamide
CID 3496872
2-[(2-fluorophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]propanoic acid
CID 167877301
2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]-N-[(1S)-1-(4-chlorophenyl)ethyl]acetamide
CID 28546764
2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]-N-[1-(4-chlorophenyl)ethyl]acetamide
CID 43872365
tert-butyl (2S)-2-[benzyl-(4-methylphenyl)sulfonylamino]-3-methylbutanoate
CID 100984415
2-[benzyl-[(5-methyl-3-pyridinyl)sulfonyl]amino]propanoic acid
CID 167989374

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[benzyl-(2-fluoro-5-methylphenyl)sulfonylamino]propanoate?
The IUPAC name of methyl (2S)-2-[benzyl-(2-fluoro-5-methylphenyl)sulfonylamino]propanoate (CID 75396161) is methyl (2S)-2-[benzyl-(2-fluoro-5-methylphenyl)sulfonylamino]propanoate.
What is the SMILES notation for methyl (2S)-2-[benzyl-(2-fluoro-5-methylphenyl)sulfonylamino]propanoate?
The canonical SMILES for methyl (2S)-2-[benzyl-(2-fluoro-5-methylphenyl)sulfonylamino]propanoate is COC(=O)[C@H](C)N(Cc1ccccc1)S(=O)(=O)c1cc(C)ccc1F.
What is the InChIKey of methyl (2S)-2-[benzyl-(2-fluoro-5-methylphenyl)sulfonylamino]propanoate?
The InChIKey is XGXZQIFTIOZLIK-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H20FNO4S/c1-13-9-10-16(19)17(11-13)25(22,23)20(14(2)18(21)24-3)12-15-7-5-4-6-8-15/h4-11,14H,12H2,1-3H3/t14-/m0/s1.
What are the key properties of methyl (2S)-2-[benzyl-(2-fluoro-5-methylphenyl)sulfonylamino]propanoate?
methyl (2S)-2-[benzyl-(2-fluoro-5-methylphenyl)sulfonylamino]propanoate has a molecular weight of 365.43 g/mol, XLogP of 2.89, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[benzyl-(2-fluoro-5-methylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 75396161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).