sodium 3-(N-ethylanilino)propane-1-sulfonate

C11H16NNaO3S — CID 23685294

IUPACsodium 3-(N-ethylanilino)propane-1-sulfonate
SMILESCCN(CCCS(=O)(=O)[O-])c1ccccc1.[Na+]
InChIInChI=1S/C11H17NO3S.Na/c1-2-12(9-6-10-16(13,14)15)11-7-4-3-5-8-11;/h3-5,7-8H,2,6,9-10H2,1H3,(H,13,14,15);/q;+1/p-1
InChIKeyFFJBIXKLISICDT-UHFFFAOYSA-M
MW265.31 g/mol
LogP-1.55
Rot. Bonds6

About sodium 3-(N-ethylanilino)propane-1-sulfonate

sodium 3-(N-ethylanilino)propane-1-sulfonate (PubChem CID 23685294) has the molecular formula C11H16NNaO3S and a molecular weight of 265.31 g/mol. Its IUPAC name is sodium 3-(N-ethylanilino)propane-1-sulfonate.

Molecular Properties

Compound Namesodium 3-(N-ethylanilino)propane-1-sulfonate
PubChem CID23685294
Molecular FormulaC11H16NNaO3S
Molecular Weight265.31 g/mol
Exact Mass265.07
IUPAC Namesodium 3-(N-ethylanilino)propane-1-sulfonate
SMILESCCN(CCCS(=O)(=O)[O-])c1ccccc1.[Na+]
InChIInChI=1S/C11H17NO3S.Na/c1-2-12(9-6-10-16(13,14)15)11-7-4-3-5-8-11;/h3-5,7-8H,2,6,9-10H2,1H3,(H,13,14,15);/q;+1/p-1
InChIKeyFFJBIXKLISICDT-UHFFFAOYSA-M
XLogP-1.55
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 5-1.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

sodium 3-[N-ethyl-3-methyl-4-[(4-phenyldiazenylphenyl)diazenyl]anilino]propane-1-sulfonate
CID 23688964
sodium 3-(N-ethyl-3,5-dimethoxyanilino)propane-1-sulfonate
CID 87849991
sodium 3-(N-dodecyl-3-methylanilino)propane-1-sulfonate
CID 45049445
4-(N-ethylanilino)butanoic acid
CID 11390560
sodium 3-(N-ethylanilino)-2-hydroxypropane-1-sulfonate
CID 24802127
N,N-diethylaniline
CID 7061
bis(N,N-diethylaniline);sulfuric acid;hydrate
CID 174461445
3-(N-ethylanilino)propane-1-sulfinic acid
CID 121219374
6-(N-ethylanilino)hexan-3-one
CID 106801166
N'-ethyl-N-(2-methylsulfonylethyl)-N'-phenylethane-1,2-diamine
CID 62573370
N-ethyl-N-(5-phenylpentyl)aniline
CID 57010126
N-ethyl-N-(2-iodoethyl)aniline
CID 23460336

Frequently Asked Questions

What is the IUPAC name of sodium 3-(N-ethylanilino)propane-1-sulfonate?
The IUPAC name of sodium 3-(N-ethylanilino)propane-1-sulfonate (CID 23685294) is sodium 3-(N-ethylanilino)propane-1-sulfonate.
What is the SMILES notation for sodium 3-(N-ethylanilino)propane-1-sulfonate?
The canonical SMILES for sodium 3-(N-ethylanilino)propane-1-sulfonate is CCN(CCCS(=O)(=O)[O-])c1ccccc1.[Na+].
What is the InChIKey of sodium 3-(N-ethylanilino)propane-1-sulfonate?
The InChIKey is FFJBIXKLISICDT-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H17NO3S.Na/c1-2-12(9-6-10-16(13,14)15)11-7-4-3-5-8-11;/h3-5,7-8H,2,6,9-10H2,1H3,(H,13,14,15);/q;+1/p-1.
What are the key properties of sodium 3-(N-ethylanilino)propane-1-sulfonate?
sodium 3-(N-ethylanilino)propane-1-sulfonate has a molecular weight of 265.31 g/mol, XLogP of -1.55, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-(N-ethylanilino)propane-1-sulfonate is sourced from PubChem (CID 23685294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).