ethyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate

C13H17NO5S — CID 60731070

IUPACethyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
SMILESCCOC(=O)CN(C)S(=O)(=O)c1ccc(C(C)=O)cc1
InChIInChI=1S/C13H17NO5S/c1-4-19-13(16)9-14(3)20(17,18)12-7-5-11(6-8-12)10(2)15/h5-8H,4,9H2,1-3H3
InChIKeyDAUDCJBUJQOIOZ-UHFFFAOYSA-N
MW299.35 g/mol
LogP1.07
Rot. Bonds6

About ethyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate

ethyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate (PubChem CID 60731070) has the molecular formula C13H17NO5S and a molecular weight of 299.35 g/mol. Its IUPAC name is ethyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
PubChem CID60731070
Molecular FormulaC13H17NO5S
Molecular Weight299.35 g/mol
Exact Mass299.08
IUPAC Nameethyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
SMILESCCOC(=O)CN(C)S(=O)(=O)c1ccc(C(C)=O)cc1
InChIInChI=1S/C13H17NO5S/c1-4-19-13(16)9-14(3)20(17,18)12-7-5-11(6-8-12)10(2)15/h5-8H,4,9H2,1-3H3
InChIKeyDAUDCJBUJQOIOZ-UHFFFAOYSA-N
XLogP1.07
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
CID 3685152
(4-fluorophenyl)methyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
CID 46529378
2-phenylethyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
CID 55539189
(4-methoxyphenyl) 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
CID 24650561
4-acetyl-N-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide
CID 115776811
(4-fluorophenyl) 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
CID 24650509
(4-propoxyphenyl) 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
CID 36569460
[4-(trifluoromethyl)phenyl]methyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
CID 24669709
2-[(4-acetylphenyl)sulfonyl-methylamino]-N-methyl-N-(4-methylpentan-2-yl)acetamide
CID 55584143
ethyl 1-[[2-[(4-acetylphenyl)sulfonyl-methylamino]acetyl]amino]cyclohexane-1-carboxylate
CID 55968191
2-[(4-acetylphenyl)sulfonyl-methylamino]-N-(4-ethoxyphenyl)acetamide
CID 2695434
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
CID 30824444

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate?
The IUPAC name of ethyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate (CID 60731070) is ethyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate.
What is the SMILES notation for ethyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate?
The canonical SMILES for ethyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate is CCOC(=O)CN(C)S(=O)(=O)c1ccc(C(C)=O)cc1.
What is the InChIKey of ethyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate?
The InChIKey is DAUDCJBUJQOIOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5S/c1-4-19-13(16)9-14(3)20(17,18)12-7-5-11(6-8-12)10(2)15/h5-8H,4,9H2,1-3H3.
What are the key properties of ethyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate?
ethyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate has a molecular weight of 299.35 g/mol, XLogP of 1.07, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate is sourced from PubChem (CID 60731070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).