2-(4-amino-3-methoxyphenyl)sulfonylacetic acid

C9H11NO5S — CID 15217444

IUPAC2-(4-amino-3-methoxyphenyl)sulfonylacetic acid
SMILESCOc1cc(S(=O)(=O)CC(=O)O)ccc1N
InChIInChI=1S/C9H11NO5S/c1-15-8-4-6(2-3-7(8)10)16(13,14)5-9(11)12/h2-4H,5,10H2,1H3,(H,11,12)
InChIKeyGMHUKCGSITYIKX-UHFFFAOYSA-N
MW245.26 g/mol
LogP0.14
Rot. Bonds4

About 2-(4-amino-3-methoxyphenyl)sulfonylacetic acid

2-(4-amino-3-methoxyphenyl)sulfonylacetic acid (PubChem CID 15217444) has the molecular formula C9H11NO5S and a molecular weight of 245.26 g/mol. Its IUPAC name is 2-(4-amino-3-methoxyphenyl)sulfonylacetic acid.

Molecular Properties

Compound Name2-(4-amino-3-methoxyphenyl)sulfonylacetic acid
PubChem CID15217444
Molecular FormulaC9H11NO5S
Molecular Weight245.26 g/mol
Exact Mass245.04
IUPAC Name2-(4-amino-3-methoxyphenyl)sulfonylacetic acid
SMILESCOc1cc(S(=O)(=O)CC(=O)O)ccc1N
InChIInChI=1S/C9H11NO5S/c1-15-8-4-6(2-3-7(8)10)16(13,14)5-9(11)12/h2-4H,5,10H2,1H3,(H,11,12)
InChIKeyGMHUKCGSITYIKX-UHFFFAOYSA-N
XLogP0.14
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.26
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-4-propylsulfonylaniline
CID 15153318
4-amino-3-methoxy-N-[2-(2-methoxyethoxy)ethyl]benzenesulfonamide
CID 81437876
4-(4-chlorophenyl)sulfonyl-2-methoxyaniline
CID 164687562
4-amino-N-(1-hydroxy-2-methylpropan-2-yl)-3-methoxybenzenesulfonamide
CID 81438341
4-amino-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-methoxybenzenesulfonamide
CID 115454056
2-(2-methoxyphenyl)sulfonylacetic acid
CID 18416868
tert-butyl N-[2-[2-[2-[2-(4-amino-3-methoxyphenyl)sulfonylethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 177247080
methyl 2-[(4-amino-3-methoxyphenyl)sulfonylamino]-3-methylbutanoate
CID 81440799
4-amino-N-(1-hydroxypropan-2-yl)-3-methoxy-N-methylbenzenesulfonamide
CID 104551002
1-(4-amino-3-methoxyphenyl)sulfonylpyrrolidine-3,4-diol
CID 106667237
4-amino-3-methoxy-N-[2-(2-methylprop-2-enoxy)ethyl]benzenesulfonamide
CID 114464967
2,4-dimethoxyaniline;sulfuric acid
CID 160678823

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-3-methoxyphenyl)sulfonylacetic acid?
The IUPAC name of 2-(4-amino-3-methoxyphenyl)sulfonylacetic acid (CID 15217444) is 2-(4-amino-3-methoxyphenyl)sulfonylacetic acid.
What is the SMILES notation for 2-(4-amino-3-methoxyphenyl)sulfonylacetic acid?
The canonical SMILES for 2-(4-amino-3-methoxyphenyl)sulfonylacetic acid is COc1cc(S(=O)(=O)CC(=O)O)ccc1N.
What is the InChIKey of 2-(4-amino-3-methoxyphenyl)sulfonylacetic acid?
The InChIKey is GMHUKCGSITYIKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO5S/c1-15-8-4-6(2-3-7(8)10)16(13,14)5-9(11)12/h2-4H,5,10H2,1H3,(H,11,12).
What are the key properties of 2-(4-amino-3-methoxyphenyl)sulfonylacetic acid?
2-(4-amino-3-methoxyphenyl)sulfonylacetic acid has a molecular weight of 245.26 g/mol, XLogP of 0.14, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-3-methoxyphenyl)sulfonylacetic acid is sourced from PubChem (CID 15217444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).