ethyl (2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)propanoate

C14H21NO4S — CID 124550686

IUPACethyl (2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)propanoate
SMILESCCOC(=O)[C@@H](C)N(c1ccc(C)c(C)c1)S(C)(=O)=O
InChIInChI=1S/C14H21NO4S/c1-6-19-14(16)12(4)15(20(5,17)18)13-8-7-10(2)11(3)9-13/h7-9,12H,6H2,1-5H3/t12-/m1/s1
InChIKeyZQXCRHBSPPGETB-GFCCVEGCSA-N
MW299.39 g/mol
LogP2.02
Rot. Bonds5

About ethyl (2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)propanoate

ethyl (2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)propanoate (PubChem CID 124550686) has the molecular formula C14H21NO4S and a molecular weight of 299.39 g/mol. Its IUPAC name is ethyl (2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)propanoate.

Molecular Properties

Compound Nameethyl (2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)propanoate
PubChem CID124550686
Molecular FormulaC14H21NO4S
Molecular Weight299.39 g/mol
Exact Mass299.12
IUPAC Nameethyl (2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)propanoate
SMILESCCOC(=O)[C@@H](C)N(c1ccc(C)c(C)c1)S(C)(=O)=O
InChIInChI=1S/C14H21NO4S/c1-6-19-14(16)12(4)15(20(5,17)18)13-8-7-10(2)11(3)9-13/h7-9,12H,6H2,1-5H3/t12-/m1/s1
InChIKeyZQXCRHBSPPGETB-GFCCVEGCSA-N
XLogP2.02
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-methylpropanamide
CID 961865
2-(3,4-dimethyl-N-methylsulfonylanilino)-N,N-dimethylpropanamide
CID 5227443
(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(2S)-pentan-2-yl]propanamide
CID 7370160
(2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(2S)-pentan-2-yl]propanamide
CID 7370158
(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(3-ethoxypropyl)propanamide
CID 126412397
ethyl 1-[2-(3,4-dimethyl-N-methylsulfonylanilino)propanoyl]piperidine-4-carboxylate
CID 2980911
(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(2-methylpropyl)propanamide
CID 126387463
N-[1-(azepan-1-yl)-1-oxopropan-2-yl]-N-(3,4-dimethylphenyl)methanesulfonamide
CID 2975386
(2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(4-methylphenyl)propanamide
CID 126388586
2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]propanamide
CID 2973790
(2R)-N-tert-butyl-2-(3,4-dimethyl-N-methylsulfonylanilino)propanamide
CID 40603483
2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(2-methoxyphenyl)methyl]propanamide
CID 3610388

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)propanoate?
The IUPAC name of ethyl (2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)propanoate (CID 124550686) is ethyl (2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)propanoate.
What is the SMILES notation for ethyl (2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)propanoate?
The canonical SMILES for ethyl (2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)propanoate is CCOC(=O)[C@@H](C)N(c1ccc(C)c(C)c1)S(C)(=O)=O.
What is the InChIKey of ethyl (2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)propanoate?
The InChIKey is ZQXCRHBSPPGETB-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H21NO4S/c1-6-19-14(16)12(4)15(20(5,17)18)13-8-7-10(2)11(3)9-13/h7-9,12H,6H2,1-5H3/t12-/m1/s1.
What are the key properties of ethyl (2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)propanoate?
ethyl (2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)propanoate has a molecular weight of 299.39 g/mol, XLogP of 2.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)propanoate is sourced from PubChem (CID 124550686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).