methyl 2-[(3-amino-5-methoxyphenyl)methylsulfonyl]acetate

C11H15NO5S — CID 81154697

IUPACmethyl 2-[(3-amino-5-methoxyphenyl)methylsulfonyl]acetate
SMILESCOC(=O)CS(=O)(=O)Cc1cc(N)cc(OC)c1
InChIInChI=1S/C11H15NO5S/c1-16-10-4-8(3-9(12)5-10)6-18(14,15)7-11(13)17-2/h3-5H,6-7,12H2,1-2H3
InChIKeyFZMSEBWNNOAHMV-UHFFFAOYSA-N
MW273.31 g/mol
LogP0.37
Rot. Bonds5

About methyl 2-[(3-amino-5-methoxyphenyl)methylsulfonyl]acetate

methyl 2-[(3-amino-5-methoxyphenyl)methylsulfonyl]acetate (PubChem CID 81154697) has the molecular formula C11H15NO5S and a molecular weight of 273.31 g/mol. Its IUPAC name is methyl 2-[(3-amino-5-methoxyphenyl)methylsulfonyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3-amino-5-methoxyphenyl)methylsulfonyl]acetate
PubChem CID81154697
Molecular FormulaC11H15NO5S
Molecular Weight273.31 g/mol
Exact Mass273.07
IUPAC Namemethyl 2-[(3-amino-5-methoxyphenyl)methylsulfonyl]acetate
SMILESCOC(=O)CS(=O)(=O)Cc1cc(N)cc(OC)c1
InChIInChI=1S/C11H15NO5S/c1-16-10-4-8(3-9(12)5-10)6-18(14,15)7-11(13)17-2/h3-5H,6-7,12H2,1-2H3
InChIKeyFZMSEBWNNOAHMV-UHFFFAOYSA-N
XLogP0.37
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[(3,5-dimethoxyphenyl)methylsulfonyl]acetic acid
CID 18003765
methyl 2-[(3-amino-4-bromophenyl)methylsulfonyl]acetate
CID 113335433
3-(benzenesulfonylmethyl)-5-methoxyaniline
CID 81155112
3-(3-amino-5-methoxyphenyl)-2-methylpropanoic acid
CID 84676800
5-[(2-methoxy-2-oxoethyl)sulfonylmethyl]-1-benzofuran-2-carboxylic acid
CID 65293754
2-[(3-amino-5-methoxyphenyl)methylsulfinyl]-N-methylacetamide
CID 114231851
1-[(3-amino-5-methoxyphenyl)methyl]pyrrolidine-2,5-dione
CID 81149958
3-(fluoromethyl)-5-methoxyaniline
CID 90226418
methyl 2-[[4-[[(5-amino-2-methylbenzoyl)amino]methyl]phenyl]methylsulfonyl]acetate
CID 120639109
methyl 2-[1-[(3-amino-5-methoxyphenyl)methylsulfanylmethyl]cyclopropyl]acetate
CID 107777364
methyl 2-[(3-amino-5-methoxybenzoyl)amino]acetate
CID 81090884
3-methoxy-5-[(2-methylpropan-2-yl)oxymethyl]aniline
CID 81150835

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-amino-5-methoxyphenyl)methylsulfonyl]acetate?
The IUPAC name of methyl 2-[(3-amino-5-methoxyphenyl)methylsulfonyl]acetate (CID 81154697) is methyl 2-[(3-amino-5-methoxyphenyl)methylsulfonyl]acetate.
What is the SMILES notation for methyl 2-[(3-amino-5-methoxyphenyl)methylsulfonyl]acetate?
The canonical SMILES for methyl 2-[(3-amino-5-methoxyphenyl)methylsulfonyl]acetate is COC(=O)CS(=O)(=O)Cc1cc(N)cc(OC)c1.
What is the InChIKey of methyl 2-[(3-amino-5-methoxyphenyl)methylsulfonyl]acetate?
The InChIKey is FZMSEBWNNOAHMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO5S/c1-16-10-4-8(3-9(12)5-10)6-18(14,15)7-11(13)17-2/h3-5H,6-7,12H2,1-2H3.
What are the key properties of methyl 2-[(3-amino-5-methoxyphenyl)methylsulfonyl]acetate?
methyl 2-[(3-amino-5-methoxyphenyl)methylsulfonyl]acetate has a molecular weight of 273.31 g/mol, XLogP of 0.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-amino-5-methoxyphenyl)methylsulfonyl]acetate is sourced from PubChem (CID 81154697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).