sodium 3-(2,2-diphenylethylamino)propane-1-sulfonate

C17H20NNaO3S — CID 23676813

IUPACsodium 3-(2,2-diphenylethylamino)propane-1-sulfonate
SMILESO=S(=O)([O-])CCCNCC(c1ccccc1)c1ccccc1.[Na+]
InChIInChI=1S/C17H21NO3S.Na/c19-22(20,21)13-7-12-18-14-17(15-8-3-1-4-9-15)16-10-5-2-6-11-16;/h1-6,8-11,17-18H,7,12-14H2,(H,19,20,21);/q;+1/p-1
InChIKeyQKJFPTHWCQWEJI-UHFFFAOYSA-M
MW341.41 g/mol
LogP-0.65
Rot. Bonds8

About sodium 3-(2,2-diphenylethylamino)propane-1-sulfonate

sodium 3-(2,2-diphenylethylamino)propane-1-sulfonate (PubChem CID 23676813) has the molecular formula C17H20NNaO3S and a molecular weight of 341.41 g/mol. Its IUPAC name is sodium 3-(2,2-diphenylethylamino)propane-1-sulfonate.

Molecular Properties

Compound Namesodium 3-(2,2-diphenylethylamino)propane-1-sulfonate
PubChem CID23676813
Molecular FormulaC17H20NNaO3S
Molecular Weight341.41 g/mol
Exact Mass341.11
IUPAC Namesodium 3-(2,2-diphenylethylamino)propane-1-sulfonate
SMILESO=S(=O)([O-])CCCNCC(c1ccccc1)c1ccccc1.[Na+]
InChIInChI=1S/C17H21NO3S.Na/c19-22(20,21)13-7-12-18-14-17(15-8-3-1-4-9-15)16-10-5-2-6-11-16;/h1-6,8-11,17-18H,7,12-14H2,(H,19,20,21);/q;+1/p-1
InChIKeyQKJFPTHWCQWEJI-UHFFFAOYSA-M
XLogP-0.65
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 5-0.65
H-Bond Donors ≤ 51
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'}

Analyze sodium 3-(2,2-diphenylethylamino)propane-1-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-butyl-N'-(2,2-diphenylethyl)ethane-1,2-diamine
CID 23394686
(1S)-2-(3-methylsulfonylpropylamino)-1-phenylethanol
CID 93451131
N-(2,2-diphenylethyl)-N',N'-dimethylpropane-1,3-diamine
CID 103603219
N-(2,2-diphenylethyl)-4-methoxybutan-1-amine
CID 103896916
N'-(2,2-diphenylethyl)-N-(3-ethoxypropyl)ethane-1,2-diamine
CID 10381752
3-(2,2-diphenylethylamino)-N-methylpropanamide
CID 103896928
4-cyano-4-phenylbutane-1-sulfonate
CID 131716210
hydron;4-triphenylphosphaniumylbutane-1-sulfonate
CID 101393310
disodium bis(3-(dodecylamino)propane-1-sulfonate)
CID 19793942
1-(2,2-diphenylethyl)-3-[3-[4-[3-(2,2-diphenylethylcarbamothioylamino)propylamino]butylamino]propyl]thiourea;methane
CID 158302343
6-phenyldodecane-1-sulfonate
CID 100958077
1-(2,2-diphenylethyl)-3-[3-[6-[3-(2,2-diphenylethylcarbamothioylamino)propylamino]hexylamino]propyl]thiourea
CID 54757511

Frequently Asked Questions

What is the IUPAC name of sodium 3-(2,2-diphenylethylamino)propane-1-sulfonate?
The IUPAC name of sodium 3-(2,2-diphenylethylamino)propane-1-sulfonate (CID 23676813) is sodium 3-(2,2-diphenylethylamino)propane-1-sulfonate.
What is the SMILES notation for sodium 3-(2,2-diphenylethylamino)propane-1-sulfonate?
The canonical SMILES for sodium 3-(2,2-diphenylethylamino)propane-1-sulfonate is O=S(=O)([O-])CCCNCC(c1ccccc1)c1ccccc1.[Na+].
What is the InChIKey of sodium 3-(2,2-diphenylethylamino)propane-1-sulfonate?
The InChIKey is QKJFPTHWCQWEJI-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H21NO3S.Na/c19-22(20,21)13-7-12-18-14-17(15-8-3-1-4-9-15)16-10-5-2-6-11-16;/h1-6,8-11,17-18H,7,12-14H2,(H,19,20,21);/q;+1/p-1.
What are the key properties of sodium 3-(2,2-diphenylethylamino)propane-1-sulfonate?
sodium 3-(2,2-diphenylethylamino)propane-1-sulfonate has a molecular weight of 341.41 g/mol, XLogP of -0.65, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-(2,2-diphenylethylamino)propane-1-sulfonate is sourced from PubChem (CID 23676813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).