3-(2-ethyl-3-methoxyanilino)propane-1-sulfonic acid

C12H19NO4S — CID 87965707

IUPAC3-(2-ethyl-3-methoxyanilino)propane-1-sulfonic acid
SMILESCCc1c(NCCCS(=O)(=O)O)cccc1OC
InChIInChI=1S/C12H19NO4S/c1-3-10-11(6-4-7-12(10)17-2)13-8-5-9-18(14,15)16/h4,6-7,13H,3,5,8-9H2,1-2H3,(H,14,15,16)
InChIKeyTZKAUIPIUVTNPF-UHFFFAOYSA-N
MW273.35 g/mol
LogP1.95
Rot. Bonds7

About 3-(2-ethyl-3-methoxyanilino)propane-1-sulfonic acid

3-(2-ethyl-3-methoxyanilino)propane-1-sulfonic acid (PubChem CID 87965707) has the molecular formula C12H19NO4S and a molecular weight of 273.35 g/mol. Its IUPAC name is 3-(2-ethyl-3-methoxyanilino)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(2-ethyl-3-methoxyanilino)propane-1-sulfonic acid
PubChem CID87965707
Molecular FormulaC12H19NO4S
Molecular Weight273.35 g/mol
Exact Mass273.10
IUPAC Name3-(2-ethyl-3-methoxyanilino)propane-1-sulfonic acid
SMILESCCc1c(NCCCS(=O)(=O)O)cccc1OC
InChIInChI=1S/C12H19NO4S/c1-3-10-11(6-4-7-12(10)17-2)13-8-5-9-18(14,15)16/h4,6-7,13H,3,5,8-9H2,1-2H3,(H,14,15,16)
InChIKeyTZKAUIPIUVTNPF-UHFFFAOYSA-N
XLogP1.95
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.35
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

sodium 3-(2-methoxyanilino)propane-1-sulfonate
CID 23689659
sodium 6-(2-methoxyanilino)hexane-1-sulfonate
CID 23692010
3-[(6-hydroxynaphthalen-1-yl)amino]propane-1-sulfonic acid
CID 102034605
2-oxo-2-[2-(3-sulfopropylamino)phenyl]acetic acid
CID 87881552
N'-(2-methoxyphenyl)butane-1,4-diamine
CID 94254161
2-(2-amino-3-methoxyanilino)-N-ethylethanesulfonamide
CID 106334340
2-(2-methoxyanilino)ethanol;2-methylbenzene-1,3-diol;sulfuric acid
CID 158141355
N-(2,6-dimethoxyphenyl)-N',N'-diethylbutane-1,4-diamine
CID 174845555
3-[2-methyl-4-[3-methyl-4-(3-sulfopropylamino)phenyl]anilino]propane-1-sulfonic acid
CID 87813474
N'-(2-ethyl-6-methylphenyl)-N-(2-methoxyphenyl)ethane-1,2-diamine
CID 54810086
3-(5-chloro-2-methylanilino)propane-1-sulfonic acid
CID 12544213
4-methoxy-2-(3-sulfamoylpropylamino)benzenecarbothioamide
CID 81306767

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethyl-3-methoxyanilino)propane-1-sulfonic acid?
The IUPAC name of 3-(2-ethyl-3-methoxyanilino)propane-1-sulfonic acid (CID 87965707) is 3-(2-ethyl-3-methoxyanilino)propane-1-sulfonic acid.
What is the SMILES notation for 3-(2-ethyl-3-methoxyanilino)propane-1-sulfonic acid?
The canonical SMILES for 3-(2-ethyl-3-methoxyanilino)propane-1-sulfonic acid is CCc1c(NCCCS(=O)(=O)O)cccc1OC.
What is the InChIKey of 3-(2-ethyl-3-methoxyanilino)propane-1-sulfonic acid?
The InChIKey is TZKAUIPIUVTNPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4S/c1-3-10-11(6-4-7-12(10)17-2)13-8-5-9-18(14,15)16/h4,6-7,13H,3,5,8-9H2,1-2H3,(H,14,15,16).
What are the key properties of 3-(2-ethyl-3-methoxyanilino)propane-1-sulfonic acid?
3-(2-ethyl-3-methoxyanilino)propane-1-sulfonic acid has a molecular weight of 273.35 g/mol, XLogP of 1.95, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethyl-3-methoxyanilino)propane-1-sulfonic acid is sourced from PubChem (CID 87965707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).