sodium 3-(N-ethylanilino)-2-hydroxypropane-1-sulfonate

C11H16NNaO4S — CID 24802127

IUPACsodium 3-(N-ethylanilino)-2-hydroxypropane-1-sulfonate
SMILESCCN(CC(O)CS(=O)(=O)[O-])c1ccccc1.[Na+]
InChIInChI=1S/C11H17NO4S.Na/c1-2-12(10-6-4-3-5-7-10)8-11(13)9-17(14,15)16;/h3-7,11,13H,2,8-9H2,1H3,(H,14,15,16);/q;+1/p-1
InChIKeyYHGXBTQORMEDAM-UHFFFAOYSA-M
MW281.31 g/mol
LogP-2.58
Rot. Bonds6

About sodium 3-(N-ethylanilino)-2-hydroxypropane-1-sulfonate

sodium 3-(N-ethylanilino)-2-hydroxypropane-1-sulfonate (PubChem CID 24802127) has the molecular formula C11H16NNaO4S and a molecular weight of 281.31 g/mol. Its IUPAC name is sodium 3-(N-ethylanilino)-2-hydroxypropane-1-sulfonate.

Molecular Properties

Compound Namesodium 3-(N-ethylanilino)-2-hydroxypropane-1-sulfonate
PubChem CID24802127
Molecular FormulaC11H16NNaO4S
Molecular Weight281.31 g/mol
Exact Mass281.07
IUPAC Namesodium 3-(N-ethylanilino)-2-hydroxypropane-1-sulfonate
SMILESCCN(CC(O)CS(=O)(=O)[O-])c1ccccc1.[Na+]
InChIInChI=1S/C11H17NO4S.Na/c1-2-12(10-6-4-3-5-7-10)8-11(13)9-17(14,15)16;/h3-7,11,13H,2,8-9H2,1H3,(H,14,15,16);/q;+1/p-1
InChIKeyYHGXBTQORMEDAM-UHFFFAOYSA-M
XLogP-2.58
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 5-2.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(N-ethyl-3-methoxyanilino)-2-hydroxypropane-1-sulfonate
CID 171149360
disodium;2-hydroxy-3-(N-(2-hydroxy-3-sulfonatopropyl)-4-methylanilino)propane-1-sulfonate
CID 87929846
sodium 3-(N-ethylanilino)propane-1-sulfonate
CID 23685294
bis(N,N-diethylaniline);sulfuric acid;hydrate
CID 174461445
1-(tert-butylamino)-3-(N-ethylanilino)propan-2-ol
CID 113317416
N,N-diethylaniline
CID 7061
2-amino-3-(N-ethylanilino)propan-1-ol
CID 64796105
3-(N-ethylanilino)-2-methyl-1-phenylpropan-1-one
CID 62611635
boric acid;dodecakis(N,N-diethylaniline)
CID 172757601
N,N-diethylaniline;hydrazine
CID 161037544
1-(N-butylanilino)butan-2-ol
CID 63102235
2-hydroxy-3-(N-(2-hydroxy-3-sulfopropyl)-4-methylanilino)propane-1-sulfonic acid
CID 87235375

Frequently Asked Questions

What is the IUPAC name of sodium 3-(N-ethylanilino)-2-hydroxypropane-1-sulfonate?
The IUPAC name of sodium 3-(N-ethylanilino)-2-hydroxypropane-1-sulfonate (CID 24802127) is sodium 3-(N-ethylanilino)-2-hydroxypropane-1-sulfonate.
What is the SMILES notation for sodium 3-(N-ethylanilino)-2-hydroxypropane-1-sulfonate?
The canonical SMILES for sodium 3-(N-ethylanilino)-2-hydroxypropane-1-sulfonate is CCN(CC(O)CS(=O)(=O)[O-])c1ccccc1.[Na+].
What is the InChIKey of sodium 3-(N-ethylanilino)-2-hydroxypropane-1-sulfonate?
The InChIKey is YHGXBTQORMEDAM-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H17NO4S.Na/c1-2-12(10-6-4-3-5-7-10)8-11(13)9-17(14,15)16;/h3-7,11,13H,2,8-9H2,1H3,(H,14,15,16);/q;+1/p-1.
What are the key properties of sodium 3-(N-ethylanilino)-2-hydroxypropane-1-sulfonate?
sodium 3-(N-ethylanilino)-2-hydroxypropane-1-sulfonate has a molecular weight of 281.31 g/mol, XLogP of -2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-(N-ethylanilino)-2-hydroxypropane-1-sulfonate is sourced from PubChem (CID 24802127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).