ethyl 2-[[2-methoxy-5-(methylaminomethyl)phenyl]methylsulfonyl]acetate

C14H21NO5S — CID 64674988

IUPACethyl 2-[[2-methoxy-5-(methylaminomethyl)phenyl]methylsulfonyl]acetate
SMILESCCOC(=O)CS(=O)(=O)Cc1cc(CNC)ccc1OC
InChIInChI=1S/C14H21NO5S/c1-4-20-14(16)10-21(17,18)9-12-7-11(8-15-2)5-6-13(12)19-3/h5-7,15H,4,8-10H2,1-3H3
InChIKeyGEAFUJRUPXBIIL-UHFFFAOYSA-N
MW315.39 g/mol
LogP0.89
Rot. Bonds8

About ethyl 2-[[2-methoxy-5-(methylaminomethyl)phenyl]methylsulfonyl]acetate

ethyl 2-[[2-methoxy-5-(methylaminomethyl)phenyl]methylsulfonyl]acetate (PubChem CID 64674988) has the molecular formula C14H21NO5S and a molecular weight of 315.39 g/mol. Its IUPAC name is ethyl 2-[[2-methoxy-5-(methylaminomethyl)phenyl]methylsulfonyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-methoxy-5-(methylaminomethyl)phenyl]methylsulfonyl]acetate
PubChem CID64674988
Molecular FormulaC14H21NO5S
Molecular Weight315.39 g/mol
Exact Mass315.11
IUPAC Nameethyl 2-[[2-methoxy-5-(methylaminomethyl)phenyl]methylsulfonyl]acetate
SMILESCCOC(=O)CS(=O)(=O)Cc1cc(CNC)ccc1OC
InChIInChI=1S/C14H21NO5S/c1-4-20-14(16)10-21(17,18)9-12-7-11(8-15-2)5-6-13(12)19-3/h5-7,15H,4,8-10H2,1-3H3
InChIKeyGEAFUJRUPXBIIL-UHFFFAOYSA-N
XLogP0.89
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anisol_B(2)', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(5-acetyl-2-methoxyphenyl)methylsulfonyl]acetate
CID 60730472
ethyl 2-[[5-(1-aminoethyl)-2-methoxyphenyl]methylsulfonyl]acetate
CID 64674783
ethyl 2-[[4-(aminomethyl)-3-methoxyphenyl]methylsulfonyl]acetate
CID 106794457
N-[[4-methoxy-3-(2-methoxyethylsulfonylmethyl)phenyl]methyl]ethanamine
CID 64646928
methyl 3-[[2-methoxy-5-(methylaminomethyl)phenyl]methylsulfanyl]propanoate
CID 64613313
N-[[4-methoxy-3-(propylsulfonylmethyl)phenyl]methyl]propan-1-amine
CID 64647084
ethyl 3-(3-ethyl-4-methoxyphenyl)propanoate
CID 58566699
ethyl 2-[2-methoxy-5-(methylaminomethyl)phenoxy]butanoate
CID 64669906
[4-methoxy-3-(propylsulfonylmethyl)phenyl]methanamine
CID 64646888
ethyl 2-(3-cyano-4-methoxyphenyl)acetate
CID 134652114
1-[4-(2-ethylsulfonylethoxy)-3-methoxyphenyl]-N-methylmethanamine
CID 43807425
methyl 2-[2-methoxy-4-(methylaminomethyl)phenoxy]acetate
CID 60882991

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-methoxy-5-(methylaminomethyl)phenyl]methylsulfonyl]acetate?
The IUPAC name of ethyl 2-[[2-methoxy-5-(methylaminomethyl)phenyl]methylsulfonyl]acetate (CID 64674988) is ethyl 2-[[2-methoxy-5-(methylaminomethyl)phenyl]methylsulfonyl]acetate.
What is the SMILES notation for ethyl 2-[[2-methoxy-5-(methylaminomethyl)phenyl]methylsulfonyl]acetate?
The canonical SMILES for ethyl 2-[[2-methoxy-5-(methylaminomethyl)phenyl]methylsulfonyl]acetate is CCOC(=O)CS(=O)(=O)Cc1cc(CNC)ccc1OC.
What is the InChIKey of ethyl 2-[[2-methoxy-5-(methylaminomethyl)phenyl]methylsulfonyl]acetate?
The InChIKey is GEAFUJRUPXBIIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO5S/c1-4-20-14(16)10-21(17,18)9-12-7-11(8-15-2)5-6-13(12)19-3/h5-7,15H,4,8-10H2,1-3H3.
What are the key properties of ethyl 2-[[2-methoxy-5-(methylaminomethyl)phenyl]methylsulfonyl]acetate?
ethyl 2-[[2-methoxy-5-(methylaminomethyl)phenyl]methylsulfonyl]acetate has a molecular weight of 315.39 g/mol, XLogP of 0.89, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-methoxy-5-(methylaminomethyl)phenyl]methylsulfonyl]acetate is sourced from PubChem (CID 64674988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).