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

C12H15NO5S — CID 3685152

IUPACmethyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
SMILESCOC(=O)CN(C)S(=O)(=O)c1ccc(C(C)=O)cc1
InChIInChI=1S/C12H15NO5S/c1-9(14)10-4-6-11(7-5-10)19(16,17)13(2)8-12(15)18-3/h4-7H,8H2,1-3H3
InChIKeyJKUZQRLNWQHREC-UHFFFAOYSA-N
MW285.32 g/mol
LogP0.68
Rot. Bonds5

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

methyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate (PubChem CID 3685152) has the molecular formula C12H15NO5S and a molecular weight of 285.32 g/mol. Its IUPAC name is methyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
PubChem CID3685152
Molecular FormulaC12H15NO5S
Molecular Weight285.32 g/mol
Exact Mass285.07
IUPAC Namemethyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
SMILESCOC(=O)CN(C)S(=O)(=O)c1ccc(C(C)=O)cc1
InChIInChI=1S/C12H15NO5S/c1-9(14)10-4-6-11(7-5-10)19(16,17)13(2)8-12(15)18-3/h4-7H,8H2,1-3H3
InChIKeyJKUZQRLNWQHREC-UHFFFAOYSA-N
XLogP0.68
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
CID 60731070
(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
methyl 2-[[4-(1-hydroxyethyl)phenyl]sulfonyl-methylamino]acetate
CID 43507226
(4-propoxyphenyl) 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
CID 36569460
2-phenylethyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
CID 55539189
(4-fluorophenyl)methyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
CID 46529378
4-acetyl-N-(2,2-dimethoxyethyl)-N-methylbenzenesulfonamide
CID 3724820
methyl 3-[[2-[(4-acetylphenyl)sulfonyl-methylamino]acetyl]amino]-3-(4-chlorophenyl)propanoate
CID 55533629
[4-(trifluoromethyl)phenyl]methyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
CID 24669709
methyl 2-[(3-amino-4-ethylphenyl)sulfonyl-methylamino]acetate
CID 43258543

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate?
The IUPAC name of methyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate (CID 3685152) is methyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate.
What is the SMILES notation for methyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate?
The canonical SMILES for methyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate is COC(=O)CN(C)S(=O)(=O)c1ccc(C(C)=O)cc1.
What is the InChIKey of methyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate?
The InChIKey is JKUZQRLNWQHREC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5S/c1-9(14)10-4-6-11(7-5-10)19(16,17)13(2)8-12(15)18-3/h4-7H,8H2,1-3H3.
What are the key properties of methyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate?
methyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate has a molecular weight of 285.32 g/mol, XLogP of 0.68, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate is sourced from PubChem (CID 3685152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).