2-(3,4-dimethoxy-N-methylsulfonylanilino)acetic acid

C11H15NO6S — CID 1203939

IUPAC2-(3,4-dimethoxy-N-methylsulfonylanilino)acetic acid
SMILESCOc1ccc(N(CC(=O)O)S(C)(=O)=O)cc1OC
InChIInChI=1S/C11H15NO6S/c1-17-9-5-4-8(6-10(9)18-2)12(7-11(13)14)19(3,15)16/h4-6H,7H2,1-3H3,(H,13,14)
InChIKeyFJWTZYYUIYSFDV-UHFFFAOYSA-N
MW289.31 g/mol
LogP0.55
Rot. Bonds6

About 2-(3,4-dimethoxy-N-methylsulfonylanilino)acetic acid

2-(3,4-dimethoxy-N-methylsulfonylanilino)acetic acid (PubChem CID 1203939) has the molecular formula C11H15NO6S and a molecular weight of 289.31 g/mol. Its IUPAC name is 2-(3,4-dimethoxy-N-methylsulfonylanilino)acetic acid.

Molecular Properties

Compound Name2-(3,4-dimethoxy-N-methylsulfonylanilino)acetic acid
PubChem CID1203939
Molecular FormulaC11H15NO6S
Molecular Weight289.31 g/mol
Exact Mass289.06
IUPAC Name2-(3,4-dimethoxy-N-methylsulfonylanilino)acetic acid
SMILESCOc1ccc(N(CC(=O)O)S(C)(=O)=O)cc1OC
InChIInChI=1S/C11H15NO6S/c1-17-9-5-4-8(6-10(9)18-2)12(7-11(13)14)19(3,15)16/h4-6H,7H2,1-3H3,(H,13,14)
InChIKeyFJWTZYYUIYSFDV-UHFFFAOYSA-N
XLogP0.55
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(phenylsulfonyl)glycine
CID 951593
N-[(3,4-dimethoxyphenyl)sulfonyl]-N-(4-methoxyphenyl)glycine
CID 1123806
N-(methylsulfonyl)-N-(4-phenoxyphenyl)glycine
CID 872546
methyl N-1,3-benzodioxol-5-yl-N-(methylsulfonyl)glycinate
CID 967265
2-(Benzo[1,3]dioxol-5-yl-methanesulfonyl-amino)-N,N-dimethyl-acetamide
CID 967565
N-(3,4-dimethoxyphenyl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]methanesulfonamide
CID 1085637
4-{2-[(3,4-Dimethoxy-phenyl)-methanesulfonyl-amino]-acetyl}-piperazine-1-carboxylic acid ethyl ester
CID 1143222
N-1,3-benzodioxol-5-yl-N-(methylsulfonyl)glycine
CID 1252713
2-(Benzo[1,3]dioxol-5-yl-methanesulfonyl-amino)-N,N-diethyl-acetamide
CID 3158629
[(3,4-Dimethoxy-phenyl)-(3-mercapto-2-methyl-propionyl)-amino]-acetic acid
CID 44458989
[Benzo[1,3]dioxol-5-yl-(3-mercapto-2-methyl-propionyl)-amino]-acetic acid
CID 44459044
2-(3,4-dimethoxy-N-[(2S)-2-methyl-3-sulfanylpropanoyl]anilino)acetic acid
CID 49799945

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxy-N-methylsulfonylanilino)acetic acid?
The IUPAC name of 2-(3,4-dimethoxy-N-methylsulfonylanilino)acetic acid (CID 1203939) is 2-(3,4-dimethoxy-N-methylsulfonylanilino)acetic acid.
What is the SMILES notation for 2-(3,4-dimethoxy-N-methylsulfonylanilino)acetic acid?
The canonical SMILES for 2-(3,4-dimethoxy-N-methylsulfonylanilino)acetic acid is COc1ccc(N(CC(=O)O)S(C)(=O)=O)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxy-N-methylsulfonylanilino)acetic acid?
The InChIKey is FJWTZYYUIYSFDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO6S/c1-17-9-5-4-8(6-10(9)18-2)12(7-11(13)14)19(3,15)16/h4-6H,7H2,1-3H3,(H,13,14).
What are the key properties of 2-(3,4-dimethoxy-N-methylsulfonylanilino)acetic acid?
2-(3,4-dimethoxy-N-methylsulfonylanilino)acetic acid has a molecular weight of 289.31 g/mol, XLogP of 0.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxy-N-methylsulfonylanilino)acetic acid is sourced from PubChem (CID 1203939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).