3-(N-ethyl-3-methoxyanilino)-2-hydroxypropane-1-sulfonate

C12H18NO5S- — CID 171149360

IUPAC3-(N-ethyl-3-methoxyanilino)-2-hydroxypropane-1-sulfonate
SMILESCCN(CC(O)CS(=O)(=O)[O-])c1cccc(OC)c1
InChIInChI=1S/C12H19NO5S/c1-3-13(8-11(14)9-19(15,16)17)10-5-4-6-12(7-10)18-2/h4-7,11,14H,3,8-9H2,1-2H3,(H,15,16,17)/p-1
InChIKeyZLQNJZKBJSMXCJ-UHFFFAOYSA-M
MW288.34 g/mol
LogP0.43
Rot. Bonds7

About 3-(N-ethyl-3-methoxyanilino)-2-hydroxypropane-1-sulfonate

3-(N-ethyl-3-methoxyanilino)-2-hydroxypropane-1-sulfonate (PubChem CID 171149360) has the molecular formula C12H18NO5S- and a molecular weight of 288.34 g/mol. Its IUPAC name is 3-(N-ethyl-3-methoxyanilino)-2-hydroxypropane-1-sulfonate.

Molecular Properties

Compound Name3-(N-ethyl-3-methoxyanilino)-2-hydroxypropane-1-sulfonate
PubChem CID171149360
Molecular FormulaC12H18NO5S-
Molecular Weight288.34 g/mol
Exact Mass288.09
IUPAC Name3-(N-ethyl-3-methoxyanilino)-2-hydroxypropane-1-sulfonate
SMILESCCN(CC(O)CS(=O)(=O)[O-])c1cccc(OC)c1
InChIInChI=1S/C12H19NO5S/c1-3-13(8-11(14)9-19(15,16)17)10-5-4-6-12(7-10)18-2/h4-7,11,14H,3,8-9H2,1-2H3,(H,15,16,17)/p-1
InChIKeyZLQNJZKBJSMXCJ-UHFFFAOYSA-M
XLogP0.43
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(N-ethyl-3-methoxyanilino)-3-sulfonylpropan-2-ol
CID 151238231
1-(N-benzyl-3-methoxyanilino)butane-2-sulfonic acid
CID 21418910
2-[4-[(N-ethyl-3-methoxyanilino)methyl]phenyl]acetaldehyde
CID 155065101
disodium;2-hydroxy-3-(N-(2-hydroxy-3-sulfonatopropyl)-4-methylanilino)propane-1-sulfonate
CID 87929846
2-[(N-butyl-3-methoxyanilino)methyl]benzenesulfonic acid
CID 88817471
3-(3-methoxy-N-pentylanilino)-2-methylpropanoic acid
CID 82318197
N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-N-methylsulfamate
CID 3706704
N-ethyl-3-methoxy-N-methylaniline
CID 67357774
3-(N-ethyl-3-methoxyanilino)propanenitrile
CID 53425340
N-[[4-[2-(dimethylamino)-2-methylpropyl]phenyl]methyl]-N-ethyl-3-methoxyaniline
CID 142915130
1-(N-ethyl-3-methylanilino)-3-[4-[3-(N-ethyl-3-methylanilino)-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 19133401
1-[3-(diethylamino)phenoxy]propan-2-ol
CID 22760892

Frequently Asked Questions

What is the IUPAC name of 3-(N-ethyl-3-methoxyanilino)-2-hydroxypropane-1-sulfonate?
The IUPAC name of 3-(N-ethyl-3-methoxyanilino)-2-hydroxypropane-1-sulfonate (CID 171149360) is 3-(N-ethyl-3-methoxyanilino)-2-hydroxypropane-1-sulfonate.
What is the SMILES notation for 3-(N-ethyl-3-methoxyanilino)-2-hydroxypropane-1-sulfonate?
The canonical SMILES for 3-(N-ethyl-3-methoxyanilino)-2-hydroxypropane-1-sulfonate is CCN(CC(O)CS(=O)(=O)[O-])c1cccc(OC)c1.
What is the InChIKey of 3-(N-ethyl-3-methoxyanilino)-2-hydroxypropane-1-sulfonate?
The InChIKey is ZLQNJZKBJSMXCJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H19NO5S/c1-3-13(8-11(14)9-19(15,16)17)10-5-4-6-12(7-10)18-2/h4-7,11,14H,3,8-9H2,1-2H3,(H,15,16,17)/p-1.
What are the key properties of 3-(N-ethyl-3-methoxyanilino)-2-hydroxypropane-1-sulfonate?
3-(N-ethyl-3-methoxyanilino)-2-hydroxypropane-1-sulfonate has a molecular weight of 288.34 g/mol, XLogP of 0.43, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-ethyl-3-methoxyanilino)-2-hydroxypropane-1-sulfonate is sourced from PubChem (CID 171149360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).