4-amino-2-(2-tert-butylsulfonylethoxy)benzoic acid

C13H19NO5S — CID 106954839

IUPAC4-amino-2-(2-tert-butylsulfonylethoxy)benzoic acid
SMILESCC(C)(C)S(=O)(=O)CCOc1cc(N)ccc1C(=O)O
InChIInChI=1S/C13H19NO5S/c1-13(2,3)20(17,18)7-6-19-11-8-9(14)4-5-10(11)12(15)16/h4-5,8H,6-7,14H2,1-3H3,(H,15,16)
InChIKeyZBUOCVQWEWYOTQ-UHFFFAOYSA-N
MW301.36 g/mol
LogP1.56
Rot. Bonds5

About 4-amino-2-(2-tert-butylsulfonylethoxy)benzoic acid

4-amino-2-(2-tert-butylsulfonylethoxy)benzoic acid (PubChem CID 106954839) has the molecular formula C13H19NO5S and a molecular weight of 301.36 g/mol. Its IUPAC name is 4-amino-2-(2-tert-butylsulfonylethoxy)benzoic acid.

Molecular Properties

Compound Name4-amino-2-(2-tert-butylsulfonylethoxy)benzoic acid
PubChem CID106954839
Molecular FormulaC13H19NO5S
Molecular Weight301.36 g/mol
Exact Mass301.10
IUPAC Name4-amino-2-(2-tert-butylsulfonylethoxy)benzoic acid
SMILESCC(C)(C)S(=O)(=O)CCOc1cc(N)ccc1C(=O)O
InChIInChI=1S/C13H19NO5S/c1-13(2,3)20(17,18)7-6-19-11-8-9(14)4-5-10(11)12(15)16/h4-5,8H,6-7,14H2,1-3H3,(H,15,16)
InChIKeyZBUOCVQWEWYOTQ-UHFFFAOYSA-N
XLogP1.56
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-amino-2-(2-tert-butylsulfonylethoxy)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-bromo-2-(2-tert-butylsulfonylethoxy)benzoic acid
CID 103696888
2-(2-tert-butylsulfonylethoxy)-5-iodobenzoic acid
CID 103696890
4-amino-2-nonoxybenzoic acid
CID 106954713
4-amino-2-[2-(2-methoxyethoxy)ethoxy]benzoic acid
CID 104564131
4-amino-2-(3-methylsulfanylpropoxy)benzoic acid
CID 106954863
5-amino-2-(3-methylsulfonylpropoxy)benzoic acid
CID 55161960
4-amino-2-[2-(diethylamino)ethoxy]benzoic acid
CID 56992725
4-(2-tert-butylsulfonylethoxy)-3-methylbenzoic acid
CID 107673941
4-amino-2-[2-(tert-butylamino)-2-oxoethoxy]benzoic acid
CID 106954735
4-amino-2-[2-(2-methylpropoxy)ethoxy]benzoic acid
CID 106448425
4-amino-2-(2-cyclobutylethoxy)benzoic acid
CID 106203435
4-methoxy-2-(3-methylsulfonylpropoxy)benzoic acid
CID 63190587

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(2-tert-butylsulfonylethoxy)benzoic acid?
The IUPAC name of 4-amino-2-(2-tert-butylsulfonylethoxy)benzoic acid (CID 106954839) is 4-amino-2-(2-tert-butylsulfonylethoxy)benzoic acid.
What is the SMILES notation for 4-amino-2-(2-tert-butylsulfonylethoxy)benzoic acid?
The canonical SMILES for 4-amino-2-(2-tert-butylsulfonylethoxy)benzoic acid is CC(C)(C)S(=O)(=O)CCOc1cc(N)ccc1C(=O)O.
What is the InChIKey of 4-amino-2-(2-tert-butylsulfonylethoxy)benzoic acid?
The InChIKey is ZBUOCVQWEWYOTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5S/c1-13(2,3)20(17,18)7-6-19-11-8-9(14)4-5-10(11)12(15)16/h4-5,8H,6-7,14H2,1-3H3,(H,15,16).
What are the key properties of 4-amino-2-(2-tert-butylsulfonylethoxy)benzoic acid?
4-amino-2-(2-tert-butylsulfonylethoxy)benzoic acid has a molecular weight of 301.36 g/mol, XLogP of 1.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(2-tert-butylsulfonylethoxy)benzoic acid is sourced from PubChem (CID 106954839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).