3-(1,2-diphenylethylamino)propane-1-sulfonic acid

C17H21NO3S — CID 15086169

IUPAC3-(1,2-diphenylethylamino)propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCNC(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C17H21NO3S/c19-22(20,21)13-7-12-18-17(16-10-5-2-6-11-16)14-15-8-3-1-4-9-15/h1-6,8-11,17-18H,7,12-14H2,(H,19,20,21)
InChIKeyYMZZHFRYPKCINN-UHFFFAOYSA-N
MW319.43 g/mol
LogP2.84
Rot. Bonds8

About 3-(1,2-diphenylethylamino)propane-1-sulfonic acid

3-(1,2-diphenylethylamino)propane-1-sulfonic acid (PubChem CID 15086169) has the molecular formula C17H21NO3S and a molecular weight of 319.43 g/mol. Its IUPAC name is 3-(1,2-diphenylethylamino)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(1,2-diphenylethylamino)propane-1-sulfonic acid
PubChem CID15086169
Molecular FormulaC17H21NO3S
Molecular Weight319.43 g/mol
Exact Mass319.12
IUPAC Name3-(1,2-diphenylethylamino)propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCNC(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C17H21NO3S/c19-22(20,21)13-7-12-18-17(16-10-5-2-6-11-16)14-15-8-3-1-4-9-15/h1-6,8-11,17-18H,7,12-14H2,(H,19,20,21)
InChIKeyYMZZHFRYPKCINN-UHFFFAOYSA-N
XLogP2.84
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-[2-(1,2-diphenylethylamino)ethylsulfonyl]acetic acid
CID 122099745
ethane;3-[[(2S)-3-hydroxy-1-phenylbut-3-en-2-yl]amino]propane-1-sulfonic acid
CID 142978331
4-[(4-hydroxy-1-phenylbutan-2-yl)amino]butane-1-sulfonic acid
CID 87150595
3-[[(2R)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]propane-1-sulfonic acid
CID 59771694
N-[(1S)-1,2-diphenylethyl]propan-1-amine
CID 36689865
N-(2-fluoroethyl)-1,2-diphenylethanamine
CID 113247505
3-[[(2R)-5,5-dimethyl-1-phenylhex-3-en-2-yl]amino]propane-1-sulfonic acid
CID 90946996
N'-(1,2-diphenylethyl)ethane-1,2-diamine;dihydrochloride
CID 70443145
4-(benzylamino)butane-1-sulfonic acid
CID 11368524
2-(1,2-diphenylethylamino)ethyl carbamate
CID 83191437
N-(1,2-diphenylethyl)-3-ethenoxypropan-1-amine
CID 43100461
3-[(2-benzyl-3-sulfanylpropanoyl)amino]propane-1-sulfonic acid
CID 15120721

Frequently Asked Questions

What is the IUPAC name of 3-(1,2-diphenylethylamino)propane-1-sulfonic acid?
The IUPAC name of 3-(1,2-diphenylethylamino)propane-1-sulfonic acid (CID 15086169) is 3-(1,2-diphenylethylamino)propane-1-sulfonic acid.
What is the SMILES notation for 3-(1,2-diphenylethylamino)propane-1-sulfonic acid?
The canonical SMILES for 3-(1,2-diphenylethylamino)propane-1-sulfonic acid is O=S(=O)(O)CCCNC(Cc1ccccc1)c1ccccc1.
What is the InChIKey of 3-(1,2-diphenylethylamino)propane-1-sulfonic acid?
The InChIKey is YMZZHFRYPKCINN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3S/c19-22(20,21)13-7-12-18-17(16-10-5-2-6-11-16)14-15-8-3-1-4-9-15/h1-6,8-11,17-18H,7,12-14H2,(H,19,20,21).
What are the key properties of 3-(1,2-diphenylethylamino)propane-1-sulfonic acid?
3-(1,2-diphenylethylamino)propane-1-sulfonic acid has a molecular weight of 319.43 g/mol, XLogP of 2.84, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2-diphenylethylamino)propane-1-sulfonic acid is sourced from PubChem (CID 15086169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).