3-amino-4-[ethyl(thiophen-2-ylsulfonyl)amino]benzoic acid

C13H14N2O4S2 — CID 63119138

IUPAC3-amino-4-[ethyl(thiophen-2-ylsulfonyl)amino]benzoic acid
SMILESCCN(c1ccc(C(=O)O)cc1N)S(=O)(=O)c1cccs1
InChIInChI=1S/C13H14N2O4S2/c1-2-15(21(18,19)12-4-3-7-20-12)11-6-5-9(13(16)17)8-10(11)14/h3-8H,2,14H2,1H3,(H,16,17)
InChIKeyYOZBSYYKOIGBLX-UHFFFAOYSA-N
MW326.40 g/mol
LogP2.24
Rot. Bonds5

About 3-amino-4-[ethyl(thiophen-2-ylsulfonyl)amino]benzoic acid

3-amino-4-[ethyl(thiophen-2-ylsulfonyl)amino]benzoic acid (PubChem CID 63119138) has the molecular formula C13H14N2O4S2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 3-amino-4-[ethyl(thiophen-2-ylsulfonyl)amino]benzoic acid.

Molecular Properties

Compound Name3-amino-4-[ethyl(thiophen-2-ylsulfonyl)amino]benzoic acid
PubChem CID63119138
Molecular FormulaC13H14N2O4S2
Molecular Weight326.40 g/mol
Exact Mass326.04
IUPAC Name3-amino-4-[ethyl(thiophen-2-ylsulfonyl)amino]benzoic acid
SMILESCCN(c1ccc(C(=O)O)cc1N)S(=O)(=O)c1cccs1
InChIInChI=1S/C13H14N2O4S2/c1-2-15(21(18,19)12-4-3-7-20-12)11-6-5-9(13(16)17)8-10(11)14/h3-8H,2,14H2,1H3,(H,16,17)
InChIKeyYOZBSYYKOIGBLX-UHFFFAOYSA-N
XLogP2.24
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[ethyl(thiophen-2-ylsulfonyl)amino]benzoic acid?
The IUPAC name of 3-amino-4-[ethyl(thiophen-2-ylsulfonyl)amino]benzoic acid (CID 63119138) is 3-amino-4-[ethyl(thiophen-2-ylsulfonyl)amino]benzoic acid.
What is the SMILES notation for 3-amino-4-[ethyl(thiophen-2-ylsulfonyl)amino]benzoic acid?
The canonical SMILES for 3-amino-4-[ethyl(thiophen-2-ylsulfonyl)amino]benzoic acid is CCN(c1ccc(C(=O)O)cc1N)S(=O)(=O)c1cccs1.
What is the InChIKey of 3-amino-4-[ethyl(thiophen-2-ylsulfonyl)amino]benzoic acid?
The InChIKey is YOZBSYYKOIGBLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4S2/c1-2-15(21(18,19)12-4-3-7-20-12)11-6-5-9(13(16)17)8-10(11)14/h3-8H,2,14H2,1H3,(H,16,17).
What are the key properties of 3-amino-4-[ethyl(thiophen-2-ylsulfonyl)amino]benzoic acid?
3-amino-4-[ethyl(thiophen-2-ylsulfonyl)amino]benzoic acid has a molecular weight of 326.40 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[ethyl(thiophen-2-ylsulfonyl)amino]benzoic acid is sourced from PubChem (CID 63119138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).