ethyl 2-(N-methylsulfonyl-2-propan-2-ylanilino)acetate

C14H21NO4S — CID 50893699

IUPACethyl 2-(N-methylsulfonyl-2-propan-2-ylanilino)acetate
SMILESCCOC(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O
InChIInChI=1S/C14H21NO4S/c1-5-19-14(16)10-15(20(4,17)18)13-9-7-6-8-12(13)11(2)3/h6-9,11H,5,10H2,1-4H3
InChIKeyLWXDPSNZNNZCIM-UHFFFAOYSA-N
MW299.39 g/mol
LogP2.14
Rot. Bonds6

About ethyl 2-(N-methylsulfonyl-2-propan-2-ylanilino)acetate

ethyl 2-(N-methylsulfonyl-2-propan-2-ylanilino)acetate (PubChem CID 50893699) has the molecular formula C14H21NO4S and a molecular weight of 299.39 g/mol. Its IUPAC name is ethyl 2-(N-methylsulfonyl-2-propan-2-ylanilino)acetate.

Molecular Properties

Compound Nameethyl 2-(N-methylsulfonyl-2-propan-2-ylanilino)acetate
PubChem CID50893699
Molecular FormulaC14H21NO4S
Molecular Weight299.39 g/mol
Exact Mass299.12
IUPAC Nameethyl 2-(N-methylsulfonyl-2-propan-2-ylanilino)acetate
SMILESCCOC(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O
InChIInChI=1S/C14H21NO4S/c1-5-19-14(16)10-15(20(4,17)18)13-9-7-6-8-12(13)11(2)3/h6-9,11H,5,10H2,1-4H3
InChIKeyLWXDPSNZNNZCIM-UHFFFAOYSA-N
XLogP2.14
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl chloride
CID 50893712
ethyl 1-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]piperidine-4-carboxylate
CID 30267760
ethyl 2-(N-methylsulfonylanilino)acetate
CID 5001910
ethyl 2-(2,3-dichloro-N-methylsulfonylanilino)acetate
CID 50892384
ethyl 2-(N-methylsulfonyl-4-propan-2-ylanilino)acetate
CID 50893587
2-(N-methylsulfonyl-2-propan-2-ylanilino)-N-phenylacetamide
CID 30257747
N-(2,6-dimethylphenyl)-2-(N-methylsulfonyl-2-propan-2-ylanilino)acetamide
CID 30258400
N-(2-methylphenyl)-2-(N-methylsulfonyl-2-propan-2-ylanilino)acetamide
CID 30257850
N-butan-2-yl-2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]propanamide
CID 132725764
ethyl 2-(2,6-dimethyl-N-methylsulfonylanilino)acetate
CID 2217801
(2R)-N-[(2S)-butan-2-yl]-2-[(4-methylphenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]butanamide
CID 100685175
2-[benzyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide
CID 132624514

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(N-methylsulfonyl-2-propan-2-ylanilino)acetate?
The IUPAC name of ethyl 2-(N-methylsulfonyl-2-propan-2-ylanilino)acetate (CID 50893699) is ethyl 2-(N-methylsulfonyl-2-propan-2-ylanilino)acetate.
What is the SMILES notation for ethyl 2-(N-methylsulfonyl-2-propan-2-ylanilino)acetate?
The canonical SMILES for ethyl 2-(N-methylsulfonyl-2-propan-2-ylanilino)acetate is CCOC(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O.
What is the InChIKey of ethyl 2-(N-methylsulfonyl-2-propan-2-ylanilino)acetate?
The InChIKey is LWXDPSNZNNZCIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4S/c1-5-19-14(16)10-15(20(4,17)18)13-9-7-6-8-12(13)11(2)3/h6-9,11H,5,10H2,1-4H3.
What are the key properties of ethyl 2-(N-methylsulfonyl-2-propan-2-ylanilino)acetate?
ethyl 2-(N-methylsulfonyl-2-propan-2-ylanilino)acetate has a molecular weight of 299.39 g/mol, XLogP of 2.14, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(N-methylsulfonyl-2-propan-2-ylanilino)acetate is sourced from PubChem (CID 50893699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).