(5-cyano-2-fluorophenyl)methyl (2S)-2-(benzenesulfonamido)propanoate

C17H15FN2O4S — CID 55936418

IUPAC(5-cyano-2-fluorophenyl)methyl (2S)-2-(benzenesulfonamido)propanoate
SMILESC[C@H](NS(=O)(=O)c1ccccc1)C(=O)OCc1cc(C#N)ccc1F
InChIInChI=1S/C17H15FN2O4S/c1-12(20-25(22,23)15-5-3-2-4-6-15)17(21)24-11-14-9-13(10-19)7-8-16(14)18/h2-9,12,20H,11H2,1H3/t12-/m0/s1
InChIKeyAYPWUBFAHOKGLY-LBPRGKRZSA-N
MW362.38 g/mol
LogP2.11
Rot. Bonds6

About (5-cyano-2-fluorophenyl)methyl (2S)-2-(benzenesulfonamido)propanoate

(5-cyano-2-fluorophenyl)methyl (2S)-2-(benzenesulfonamido)propanoate (PubChem CID 55936418) has the molecular formula C17H15FN2O4S and a molecular weight of 362.38 g/mol. Its IUPAC name is (5-cyano-2-fluorophenyl)methyl (2S)-2-(benzenesulfonamido)propanoate.

Molecular Properties

Compound Name(5-cyano-2-fluorophenyl)methyl (2S)-2-(benzenesulfonamido)propanoate
PubChem CID55936418
Molecular FormulaC17H15FN2O4S
Molecular Weight362.38 g/mol
Exact Mass362.07
IUPAC Name(5-cyano-2-fluorophenyl)methyl (2S)-2-(benzenesulfonamido)propanoate
SMILESC[C@H](NS(=O)(=O)c1ccccc1)C(=O)OCc1cc(C#N)ccc1F
InChIInChI=1S/C17H15FN2O4S/c1-12(20-25(22,23)15-5-3-2-4-6-15)17(21)24-11-14-9-13(10-19)7-8-16(14)18/h2-9,12,20H,11H2,1H3/t12-/m0/s1
InChIKeyAYPWUBFAHOKGLY-LBPRGKRZSA-N
XLogP2.11
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-P-Tosylglycine benzyl ester
CID 273360
(2-fluorophenyl)methyl (2S)-2-[(2-fluorophenyl)sulfonylamino]propanoate
CID 2485757
4-fluorobenzyl N-[(4-methylphenyl)sulfonyl]glycinate
CID 974938
[3-(Trifluoromethyl)phenyl]methyl 2-[(4-methylphenyl)sulfonylamino]acetate
CID 2129318
(2-Fluorophenyl)methyl 2-(benzenesulfonamido)-4-methylsulfanylbutanoate
CID 3958594
(5-Cyano-2-fluorophenyl)methyl 3-[4-(methylsulfamoyl)phenyl]propanoate
CID 42013258
D-Alanine Benzyl Ester Benzenesulfonic Acid Salt
CID 46780097
tert-butyl (2S)-2-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-4-phenylmethoxybutanoate
CID 135257596
tert-butyl (2S,3R)-2-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-3-phenylmethoxybutanoate
CID 135257676
Tert-butyl 2-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-3-phenylmethoxypropanoate
CID 135257858
benzyl (2R,3R)-3-cyclopentyloxy-2-[(4-fluoro-3-methylphenyl)sulfonylamino]butanoate
CID 142670860
tert-butyl (2S)-2-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-3-phenylmethoxypropanoate
CID 153301439

Frequently Asked Questions

What is the IUPAC name of (5-cyano-2-fluorophenyl)methyl (2S)-2-(benzenesulfonamido)propanoate?
The IUPAC name of (5-cyano-2-fluorophenyl)methyl (2S)-2-(benzenesulfonamido)propanoate (CID 55936418) is (5-cyano-2-fluorophenyl)methyl (2S)-2-(benzenesulfonamido)propanoate.
What is the SMILES notation for (5-cyano-2-fluorophenyl)methyl (2S)-2-(benzenesulfonamido)propanoate?
The canonical SMILES for (5-cyano-2-fluorophenyl)methyl (2S)-2-(benzenesulfonamido)propanoate is C[C@H](NS(=O)(=O)c1ccccc1)C(=O)OCc1cc(C#N)ccc1F.
What is the InChIKey of (5-cyano-2-fluorophenyl)methyl (2S)-2-(benzenesulfonamido)propanoate?
The InChIKey is AYPWUBFAHOKGLY-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H15FN2O4S/c1-12(20-25(22,23)15-5-3-2-4-6-15)17(21)24-11-14-9-13(10-19)7-8-16(14)18/h2-9,12,20H,11H2,1H3/t12-/m0/s1.
What are the key properties of (5-cyano-2-fluorophenyl)methyl (2S)-2-(benzenesulfonamido)propanoate?
(5-cyano-2-fluorophenyl)methyl (2S)-2-(benzenesulfonamido)propanoate has a molecular weight of 362.38 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-cyano-2-fluorophenyl)methyl (2S)-2-(benzenesulfonamido)propanoate is sourced from PubChem (CID 55936418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).