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

C13H20N2O4S — CID 63119018

IUPAC3-amino-4-[ethyl(2-ethylsulfonylethyl)amino]benzoic acid
SMILESCCN(CCS(=O)(=O)CC)c1ccc(C(=O)O)cc1N
InChIInChI=1S/C13H20N2O4S/c1-3-15(7-8-20(18,19)4-2)12-6-5-10(13(16)17)9-11(12)14/h5-6,9H,3-4,7-8,14H2,1-2H3,(H,16,17)
InChIKeyRXTHLEPNIAEBFP-UHFFFAOYSA-N
MW300.38 g/mol
LogP1.23
Rot. Bonds7

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

3-amino-4-[ethyl(2-ethylsulfonylethyl)amino]benzoic acid (PubChem CID 63119018) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is 3-amino-4-[ethyl(2-ethylsulfonylethyl)amino]benzoic acid.

Molecular Properties

Compound Name3-amino-4-[ethyl(2-ethylsulfonylethyl)amino]benzoic acid
PubChem CID63119018
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC Name3-amino-4-[ethyl(2-ethylsulfonylethyl)amino]benzoic acid
SMILESCCN(CCS(=O)(=O)CC)c1ccc(C(=O)O)cc1N
InChIInChI=1S/C13H20N2O4S/c1-3-15(7-8-20(18,19)4-2)12-6-5-10(13(16)17)9-11(12)14/h5-6,9H,3-4,7-8,14H2,1-2H3,(H,16,17)
InChIKeyRXTHLEPNIAEBFP-UHFFFAOYSA-N
XLogP1.23
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 51.23
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

3-amino-4-[ethyl(3-fluoropropyl)amino]benzoic acid
CID 81105948
3-amino-4-[ethyl(methyl)amino]benzoic acid
CID 60990166
3-amino-4-(dibutylamino)benzoic acid
CID 22096622
3-amino-4-[ethyl(propan-2-ylsulfonyl)amino]benzoic acid
CID 63119114
3-amino-4-[ethyl-[(4-methylphenyl)methyl]amino]benzoic acid
CID 63119000
3-amino-4-[methyl(3-methylsulfonylpropyl)amino]benzoic acid
CID 63191426
3-amino-4-[ethyl-[2-(2-methylpyrazol-3-yl)ethyl]amino]benzoic acid
CID 103003382
3-amino-4-[ethyl(furan-2-ylmethyl)amino]benzoic acid
CID 61421271
3-amino-4-[ethyl(3-imidazol-1-ylpropyl)amino]benzoic acid
CID 63118963
3-amino-4-[bis(2-amino-2-oxoethyl)amino]benzoic acid
CID 55154919
3-amino-4-[[2-(butylamino)-2-oxoethyl]-ethylamino]benzoic acid
CID 63119071
3-amino-4-[[ethyl(methyl)carbamoyl]-methylamino]benzoic acid
CID 79159795

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[ethyl(2-ethylsulfonylethyl)amino]benzoic acid?
The IUPAC name of 3-amino-4-[ethyl(2-ethylsulfonylethyl)amino]benzoic acid (CID 63119018) is 3-amino-4-[ethyl(2-ethylsulfonylethyl)amino]benzoic acid.
What is the SMILES notation for 3-amino-4-[ethyl(2-ethylsulfonylethyl)amino]benzoic acid?
The canonical SMILES for 3-amino-4-[ethyl(2-ethylsulfonylethyl)amino]benzoic acid is CCN(CCS(=O)(=O)CC)c1ccc(C(=O)O)cc1N.
What is the InChIKey of 3-amino-4-[ethyl(2-ethylsulfonylethyl)amino]benzoic acid?
The InChIKey is RXTHLEPNIAEBFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-3-15(7-8-20(18,19)4-2)12-6-5-10(13(16)17)9-11(12)14/h5-6,9H,3-4,7-8,14H2,1-2H3,(H,16,17).
What are the key properties of 3-amino-4-[ethyl(2-ethylsulfonylethyl)amino]benzoic acid?
3-amino-4-[ethyl(2-ethylsulfonylethyl)amino]benzoic acid has a molecular weight of 300.38 g/mol, XLogP of 1.23, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[ethyl(2-ethylsulfonylethyl)amino]benzoic acid is sourced from PubChem (CID 63119018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).