(5-cyano-2-fluorophenyl)methyl (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate

C19H18F2N2O4S — CID 55936006

IUPAC(5-cyano-2-fluorophenyl)methyl (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate
SMILESCC(C)[C@H](NS(=O)(=O)c1ccccc1F)C(=O)OCc1cc(C#N)ccc1F
InChIInChI=1S/C19H18F2N2O4S/c1-12(2)18(23-28(25,26)17-6-4-3-5-16(17)21)19(24)27-11-14-9-13(10-22)7-8-15(14)20/h3-9,12,18,23H,11H2,1-2H3/t18-/m0/s1
InChIKeySZBSJEAKRAXRSA-SFHVURJKSA-N
MW408.43 g/mol
LogP2.88
Rot. Bonds7

About (5-cyano-2-fluorophenyl)methyl (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate

(5-cyano-2-fluorophenyl)methyl (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate (PubChem CID 55936006) has the molecular formula C19H18F2N2O4S and a molecular weight of 408.43 g/mol. Its IUPAC name is (5-cyano-2-fluorophenyl)methyl (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate.

Molecular Properties

Compound Name(5-cyano-2-fluorophenyl)methyl (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate
PubChem CID55936006
Molecular FormulaC19H18F2N2O4S
Molecular Weight408.43 g/mol
Exact Mass408.10
IUPAC Name(5-cyano-2-fluorophenyl)methyl (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate
SMILESCC(C)[C@H](NS(=O)(=O)c1ccccc1F)C(=O)OCc1cc(C#N)ccc1F
InChIInChI=1S/C19H18F2N2O4S/c1-12(2)18(23-28(25,26)17-6-4-3-5-16(17)21)19(24)27-11-14-9-13(10-22)7-8-15(14)20/h3-9,12,18,23H,11H2,1-2H3/t18-/m0/s1
InChIKeySZBSJEAKRAXRSA-SFHVURJKSA-N
XLogP2.88
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(5-cyano-2-fluorophenyl)methyl (2S)-2-(benzenesulfonamido)propanoate
CID 55936418
[3-(dimethylsulfamoyl)phenyl]methyl (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate
CID 55927989
(5-methyl-1,3,4-oxadiazol-2-yl)methyl 2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate
CID 55324526
(2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate
CID 7063256
cyanomethyl (2S)-2-[(2-fluorophenyl)sulfonylamino]propanoate
CID 8849356
[2-(4-chloroanilino)-2-oxoethyl] 2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate
CID 55324744
(2R)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoic acid
CID 972328
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate
CID 55324466
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate
CID 55928632
[2-(4-fluoroanilino)-2-oxoethyl] 2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate
CID 55324414
[2-oxo-2-(1-phenylethylamino)ethyl] 2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate
CID 55324470
(4-cyanophenyl)methyl 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-methylbutanoate
CID 25046089

Frequently Asked Questions

What is the IUPAC name of (5-cyano-2-fluorophenyl)methyl (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate?
The IUPAC name of (5-cyano-2-fluorophenyl)methyl (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate (CID 55936006) is (5-cyano-2-fluorophenyl)methyl (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate.
What is the SMILES notation for (5-cyano-2-fluorophenyl)methyl (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate?
The canonical SMILES for (5-cyano-2-fluorophenyl)methyl (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate is CC(C)[C@H](NS(=O)(=O)c1ccccc1F)C(=O)OCc1cc(C#N)ccc1F.
What is the InChIKey of (5-cyano-2-fluorophenyl)methyl (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate?
The InChIKey is SZBSJEAKRAXRSA-SFHVURJKSA-N. The full InChI is InChI=1S/C19H18F2N2O4S/c1-12(2)18(23-28(25,26)17-6-4-3-5-16(17)21)19(24)27-11-14-9-13(10-22)7-8-15(14)20/h3-9,12,18,23H,11H2,1-2H3/t18-/m0/s1.
What are the key properties of (5-cyano-2-fluorophenyl)methyl (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate?
(5-cyano-2-fluorophenyl)methyl (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate has a molecular weight of 408.43 g/mol, XLogP of 2.88, 7 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-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate is sourced from PubChem (CID 55936006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).