3-[[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfinylmethyl]benzoic acid

C20H23NO6S — CID 123109681

IUPAC3-[[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfinylmethyl]benzoic acid
SMILESCOc1ccc(CCNC(=O)CS(=O)Cc2cccc(C(=O)O)c2)cc1OC
InChIInChI=1S/C20H23NO6S/c1-26-17-7-6-14(11-18(17)27-2)8-9-21-19(22)13-28(25)12-15-4-3-5-16(10-15)20(23)24/h3-7,10-11H,8-9,12-13H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyWRFNLIQMYZQGQF-UHFFFAOYSA-N
MW405.47 g/mol
LogP2.01
Rot. Bonds10

About 3-[[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfinylmethyl]benzoic acid

3-[[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfinylmethyl]benzoic acid (PubChem CID 123109681) has the molecular formula C20H23NO6S and a molecular weight of 405.47 g/mol. Its IUPAC name is 3-[[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfinylmethyl]benzoic acid.

Molecular Properties

Compound Name3-[[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfinylmethyl]benzoic acid
PubChem CID123109681
Molecular FormulaC20H23NO6S
Molecular Weight405.47 g/mol
Exact Mass405.12
IUPAC Name3-[[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfinylmethyl]benzoic acid
SMILESCOc1ccc(CCNC(=O)CS(=O)Cc2cccc(C(=O)O)c2)cc1OC
InChIInChI=1S/C20H23NO6S/c1-26-17-7-6-14(11-18(17)27-2)8-9-21-19(22)13-28(25)12-15-4-3-5-16(10-15)20(23)24/h3-7,10-11H,8-9,12-13H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyWRFNLIQMYZQGQF-UHFFFAOYSA-N
XLogP2.01
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-[(2-methoxyacetyl)amino]ethyl]benzoic acid
CID 63795093
3-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-sulfanylidenepropanamide
CID 28942362
N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-5-phenylpentanamide
CID 20969090
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(R)-(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfinyl]acetamide
CID 92662728
2-(2,6-dimethoxyphenoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 2494853
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-(methoxymethyl)benzoate
CID 9064778
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-methoxyphenoxy)acetamide
CID 748754
2-[(Z)-[amino(phenyl)methylidene]amino]oxy-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 18206703
2-(3-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 10496902
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-iodophenoxy)acetamide
CID 34578953
N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide;trihydrate
CID 70552532
3-[2-[(2-ethoxyacetyl)amino]ethyl]benzoic acid
CID 63795816

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfinylmethyl]benzoic acid?
The IUPAC name of 3-[[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfinylmethyl]benzoic acid (CID 123109681) is 3-[[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfinylmethyl]benzoic acid.
What is the SMILES notation for 3-[[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfinylmethyl]benzoic acid?
The canonical SMILES for 3-[[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfinylmethyl]benzoic acid is COc1ccc(CCNC(=O)CS(=O)Cc2cccc(C(=O)O)c2)cc1OC.
What is the InChIKey of 3-[[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfinylmethyl]benzoic acid?
The InChIKey is WRFNLIQMYZQGQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO6S/c1-26-17-7-6-14(11-18(17)27-2)8-9-21-19(22)13-28(25)12-15-4-3-5-16(10-15)20(23)24/h3-7,10-11H,8-9,12-13H2,1-2H3,(H,21,22)(H,23,24).
What are the key properties of 3-[[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfinylmethyl]benzoic acid?
3-[[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfinylmethyl]benzoic acid has a molecular weight of 405.47 g/mol, XLogP of 2.01, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfinylmethyl]benzoic acid is sourced from PubChem (CID 123109681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).