ethyl 2-[(3-methoxyphenyl)sulfonyl-(quinolin-2-ylmethyl)amino]acetate

C21H22N2O5S — CID 67707635

IUPACethyl 2-[(3-methoxyphenyl)sulfonyl-(quinolin-2-ylmethyl)amino]acetate
SMILESCCOC(=O)CN(Cc1ccc2ccccc2n1)S(=O)(=O)c1cccc(OC)c1
InChIInChI=1S/C21H22N2O5S/c1-3-28-21(24)15-23(29(25,26)19-9-6-8-18(13-19)27-2)14-17-12-11-16-7-4-5-10-20(16)22-17/h4-13H,3,14-15H2,1-2H3
InChIKeyJTFAGXWWRQCALT-UHFFFAOYSA-N
MW414.48 g/mol
LogP3.00
Rot. Bonds8

About ethyl 2-[(3-methoxyphenyl)sulfonyl-(quinolin-2-ylmethyl)amino]acetate

ethyl 2-[(3-methoxyphenyl)sulfonyl-(quinolin-2-ylmethyl)amino]acetate (PubChem CID 67707635) has the molecular formula C21H22N2O5S and a molecular weight of 414.48 g/mol. Its IUPAC name is ethyl 2-[(3-methoxyphenyl)sulfonyl-(quinolin-2-ylmethyl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[(3-methoxyphenyl)sulfonyl-(quinolin-2-ylmethyl)amino]acetate
PubChem CID67707635
Molecular FormulaC21H22N2O5S
Molecular Weight414.48 g/mol
Exact Mass414.12
IUPAC Nameethyl 2-[(3-methoxyphenyl)sulfonyl-(quinolin-2-ylmethyl)amino]acetate
SMILESCCOC(=O)CN(Cc1ccc2ccccc2n1)S(=O)(=O)c1cccc(OC)c1
InChIInChI=1S/C21H22N2O5S/c1-3-28-21(24)15-23(29(25,26)19-9-6-8-18(13-19)27-2)14-17-12-11-16-7-4-5-10-20(16)22-17/h4-13H,3,14-15H2,1-2H3
InChIKeyJTFAGXWWRQCALT-UHFFFAOYSA-N
XLogP3.00
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[(3-methoxyphenyl)methyl-(4-methoxyphenyl)sulfonylamino]acetate
CID 10691967
ethyl 2-[(3-methoxyphenyl)sulfonyl-propan-2-ylamino]acetate
CID 81265540
ethyl 2-[propan-2-yl(quinolin-2-ylmethyl)amino]acetate
CID 62027380
ethyl 2-[cyclopropyl(quinolin-2-ylmethyl)amino]acetate
CID 62028143
ethyl 2-(4-methoxy-N-naphthalen-2-ylsulfonylanilino)acetate
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3-[ethyl-(3-methoxyphenyl)sulfonylamino]propanoic acid
CID 81259042
ethyl 2-[(4-methoxyphenyl)sulfonyl-(3-phenylpropyl)amino]acetate
CID 10834308
ethyl 2-[(3,4-difluorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]acetate
CID 3855455
ethyl 2-(2,5-dimethoxy-N-naphthalen-2-ylsulfonylanilino)acetate
CID 100531956
ethyl 2-[(3-bromophenyl)sulfonyl-propylamino]acetate
CID 60521021
ethyl 2-[benzyl-(3-cyanophenyl)sulfonylamino]acetate
CID 3854313
ethyl 2-[benzenesulfonyl(2-oxopropyl)amino]acetate
CID 42807608

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-methoxyphenyl)sulfonyl-(quinolin-2-ylmethyl)amino]acetate?
The IUPAC name of ethyl 2-[(3-methoxyphenyl)sulfonyl-(quinolin-2-ylmethyl)amino]acetate (CID 67707635) is ethyl 2-[(3-methoxyphenyl)sulfonyl-(quinolin-2-ylmethyl)amino]acetate.
What is the SMILES notation for ethyl 2-[(3-methoxyphenyl)sulfonyl-(quinolin-2-ylmethyl)amino]acetate?
The canonical SMILES for ethyl 2-[(3-methoxyphenyl)sulfonyl-(quinolin-2-ylmethyl)amino]acetate is CCOC(=O)CN(Cc1ccc2ccccc2n1)S(=O)(=O)c1cccc(OC)c1.
What is the InChIKey of ethyl 2-[(3-methoxyphenyl)sulfonyl-(quinolin-2-ylmethyl)amino]acetate?
The InChIKey is JTFAGXWWRQCALT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5S/c1-3-28-21(24)15-23(29(25,26)19-9-6-8-18(13-19)27-2)14-17-12-11-16-7-4-5-10-20(16)22-17/h4-13H,3,14-15H2,1-2H3.
What are the key properties of ethyl 2-[(3-methoxyphenyl)sulfonyl-(quinolin-2-ylmethyl)amino]acetate?
ethyl 2-[(3-methoxyphenyl)sulfonyl-(quinolin-2-ylmethyl)amino]acetate has a molecular weight of 414.48 g/mol, XLogP of 3.00, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-methoxyphenyl)sulfonyl-(quinolin-2-ylmethyl)amino]acetate is sourced from PubChem (CID 67707635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).