ethyl 2-[[5-(1-aminoethyl)-2-methoxyphenyl]methylsulfonyl]acetate

C14H21NO5S — CID 64674783

IUPACethyl 2-[[5-(1-aminoethyl)-2-methoxyphenyl]methylsulfonyl]acetate
SMILESCCOC(=O)CS(=O)(=O)Cc1cc(C(C)N)ccc1OC
InChIInChI=1S/C14H21NO5S/c1-4-20-14(16)9-21(17,18)8-12-7-11(10(2)15)5-6-13(12)19-3/h5-7,10H,4,8-9,15H2,1-3H3
InChIKeyXTUXFLARVWOABK-UHFFFAOYSA-N
MW315.39 g/mol
LogP1.19
Rot. Bonds7

About ethyl 2-[[5-(1-aminoethyl)-2-methoxyphenyl]methylsulfonyl]acetate

ethyl 2-[[5-(1-aminoethyl)-2-methoxyphenyl]methylsulfonyl]acetate (PubChem CID 64674783) has the molecular formula C14H21NO5S and a molecular weight of 315.39 g/mol. Its IUPAC name is ethyl 2-[[5-(1-aminoethyl)-2-methoxyphenyl]methylsulfonyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[5-(1-aminoethyl)-2-methoxyphenyl]methylsulfonyl]acetate
PubChem CID64674783
Molecular FormulaC14H21NO5S
Molecular Weight315.39 g/mol
Exact Mass315.11
IUPAC Nameethyl 2-[[5-(1-aminoethyl)-2-methoxyphenyl]methylsulfonyl]acetate
SMILESCCOC(=O)CS(=O)(=O)Cc1cc(C(C)N)ccc1OC
InChIInChI=1S/C14H21NO5S/c1-4-20-14(16)9-21(17,18)8-12-7-11(10(2)15)5-6-13(12)19-3/h5-7,10H,4,8-9,15H2,1-3H3
InChIKeyXTUXFLARVWOABK-UHFFFAOYSA-N
XLogP1.19
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[(5-acetyl-2-methoxyphenyl)methylsulfonyl]acetate
CID 60730472
ethyl 2-[[2-methoxy-5-(methylaminomethyl)phenyl]methylsulfonyl]acetate
CID 64674988
1-[4-methoxy-3-(3-methylbutan-2-ylsulfonylmethyl)phenyl]ethanamine
CID 107759221
1-[4-ethoxy-3-(2-methylbutylsulfonylmethyl)phenyl]ethanamine
CID 107759746
1-[3-(cyclohexylsulfonylmethyl)-4-methoxyphenyl]ethanamine
CID 64673614
1-[4-ethoxy-3-(pentylsulfonylmethyl)phenyl]ethanamine
CID 107758628
ethyl 2-[2-amino-2-(4-methoxyphenyl)ethyl]sulfonylacetate
CID 64676363
ethyl 2-[(2-methoxy-5-propan-2-ylphenyl)methoxy]acetate
CID 130325605
ethyl 2-[[4-(aminomethyl)-3-methoxyphenyl]methylsulfonyl]acetate
CID 106794457
4-[(2-methoxy-5-methylphenyl)methylsulfonyl]butan-2-amine
CID 81194014
1-[(2-methoxy-5-methylphenyl)methylsulfonyl]butan-2-amine
CID 81194922
1-[4-methoxy-3-(methylsulfanylmethyl)phenyl]ethanamine
CID 64626883

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-(1-aminoethyl)-2-methoxyphenyl]methylsulfonyl]acetate?
The IUPAC name of ethyl 2-[[5-(1-aminoethyl)-2-methoxyphenyl]methylsulfonyl]acetate (CID 64674783) is ethyl 2-[[5-(1-aminoethyl)-2-methoxyphenyl]methylsulfonyl]acetate.
What is the SMILES notation for ethyl 2-[[5-(1-aminoethyl)-2-methoxyphenyl]methylsulfonyl]acetate?
The canonical SMILES for ethyl 2-[[5-(1-aminoethyl)-2-methoxyphenyl]methylsulfonyl]acetate is CCOC(=O)CS(=O)(=O)Cc1cc(C(C)N)ccc1OC.
What is the InChIKey of ethyl 2-[[5-(1-aminoethyl)-2-methoxyphenyl]methylsulfonyl]acetate?
The InChIKey is XTUXFLARVWOABK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO5S/c1-4-20-14(16)9-21(17,18)8-12-7-11(10(2)15)5-6-13(12)19-3/h5-7,10H,4,8-9,15H2,1-3H3.
What are the key properties of ethyl 2-[[5-(1-aminoethyl)-2-methoxyphenyl]methylsulfonyl]acetate?
ethyl 2-[[5-(1-aminoethyl)-2-methoxyphenyl]methylsulfonyl]acetate has a molecular weight of 315.39 g/mol, XLogP of 1.19, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-(1-aminoethyl)-2-methoxyphenyl]methylsulfonyl]acetate is sourced from PubChem (CID 64674783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).