[(1S)-1-cyanoethyl] 2-(2-methyl-N-methylsulfonylanilino)acetate

C13H16N2O4S — CID 8508313

IUPAC[(1S)-1-cyanoethyl] 2-(2-methyl-N-methylsulfonylanilino)acetate
SMILESCc1ccccc1N(CC(=O)O[C@@H](C)C#N)S(C)(=O)=O
InChIInChI=1S/C13H16N2O4S/c1-10-6-4-5-7-12(10)15(20(3,17)18)9-13(16)19-11(2)8-14/h4-7,11H,9H2,1-3H3/t11-/m0/s1
InChIKeyVZUBJGKKGCIPHF-NSHDSACASA-N
MW296.35 g/mol
LogP1.22
Rot. Bonds5

About [(1S)-1-cyanoethyl] 2-(2-methyl-N-methylsulfonylanilino)acetate

[(1S)-1-cyanoethyl] 2-(2-methyl-N-methylsulfonylanilino)acetate (PubChem CID 8508313) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is [(1S)-1-cyanoethyl] 2-(2-methyl-N-methylsulfonylanilino)acetate.

Molecular Properties

Compound Name[(1S)-1-cyanoethyl] 2-(2-methyl-N-methylsulfonylanilino)acetate
PubChem CID8508313
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC Name[(1S)-1-cyanoethyl] 2-(2-methyl-N-methylsulfonylanilino)acetate
SMILESCc1ccccc1N(CC(=O)O[C@@H](C)C#N)S(C)(=O)=O
InChIInChI=1S/C13H16N2O4S/c1-10-6-4-5-7-12(10)15(20(3,17)18)9-13(16)19-11(2)8-14/h4-7,11H,9H2,1-3H3/t11-/m0/s1
InChIKeyVZUBJGKKGCIPHF-NSHDSACASA-N
XLogP1.22
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(1S)-1-cyanoethyl] 2-(2-methyl-N-methylsulfonylanilino)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(2-methyl-N-methylsulfonylanilino)acetate
CID 8508333
[1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-(2-methyl-N-methylsulfonylanilino)acetate
CID 55357476
[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-(2-methyl-N-methylsulfonylanilino)acetate
CID 8957482
[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-(2-methyl-N-methylsulfonylanilino)acetate
CID 8957484
[(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-(2-methyl-N-methylsulfonylanilino)acetate
CID 8957480
[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-(2-methyl-N-methylsulfonylanilino)acetate
CID 8957478
[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2-(2-methyl-N-methylsulfonylanilino)acetate
CID 55357491
[1-oxo-1-(1-phenylbutylamino)propan-2-yl] 2-(2-methyl-N-methylsulfonylanilino)acetate
CID 55365841
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-(2-methyl-N-methylsulfonylanilino)acetate
CID 8508449
(2-bromophenyl)methyl 2-(2-methyl-N-methylsulfonylanilino)acetate
CID 55357626
propan-2-yl 2-(N-(4-bromophenyl)sulfonyl-2-methylanilino)acetate
CID 50889568
ethyl 2-(N-methylsulfonyl-2-propan-2-ylanilino)acetate
CID 50893699

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-cyanoethyl] 2-(2-methyl-N-methylsulfonylanilino)acetate?
The IUPAC name of [(1S)-1-cyanoethyl] 2-(2-methyl-N-methylsulfonylanilino)acetate (CID 8508313) is [(1S)-1-cyanoethyl] 2-(2-methyl-N-methylsulfonylanilino)acetate.
What is the SMILES notation for [(1S)-1-cyanoethyl] 2-(2-methyl-N-methylsulfonylanilino)acetate?
The canonical SMILES for [(1S)-1-cyanoethyl] 2-(2-methyl-N-methylsulfonylanilino)acetate is Cc1ccccc1N(CC(=O)O[C@@H](C)C#N)S(C)(=O)=O.
What is the InChIKey of [(1S)-1-cyanoethyl] 2-(2-methyl-N-methylsulfonylanilino)acetate?
The InChIKey is VZUBJGKKGCIPHF-NSHDSACASA-N. The full InChI is InChI=1S/C13H16N2O4S/c1-10-6-4-5-7-12(10)15(20(3,17)18)9-13(16)19-11(2)8-14/h4-7,11H,9H2,1-3H3/t11-/m0/s1.
What are the key properties of [(1S)-1-cyanoethyl] 2-(2-methyl-N-methylsulfonylanilino)acetate?
[(1S)-1-cyanoethyl] 2-(2-methyl-N-methylsulfonylanilino)acetate has a molecular weight of 296.35 g/mol, XLogP of 1.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-cyanoethyl] 2-(2-methyl-N-methylsulfonylanilino)acetate is sourced from PubChem (CID 8508313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).