3-[(2-cyano-1-phenylpropan-2-yl)amino]propane-1-sulfonic acid

C13H18N2O3S — CID 71420659

IUPAC3-[(2-cyano-1-phenylpropan-2-yl)amino]propane-1-sulfonic acid
SMILESCC(C#N)(Cc1ccccc1)NCCCS(=O)(=O)O
InChIInChI=1S/C13H18N2O3S/c1-13(11-14,10-12-6-3-2-4-7-12)15-8-5-9-19(16,17)18/h2-4,6-7,15H,5,8-10H2,1H3,(H,16,17,18)
InChIKeyJTXXQHKRNNSILF-UHFFFAOYSA-N
MW282.36 g/mol
LogP1.38
Rot. Bonds7

About 3-[(2-cyano-1-phenylpropan-2-yl)amino]propane-1-sulfonic acid

3-[(2-cyano-1-phenylpropan-2-yl)amino]propane-1-sulfonic acid (PubChem CID 71420659) has the molecular formula C13H18N2O3S and a molecular weight of 282.36 g/mol. Its IUPAC name is 3-[(2-cyano-1-phenylpropan-2-yl)amino]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[(2-cyano-1-phenylpropan-2-yl)amino]propane-1-sulfonic acid
PubChem CID71420659
Molecular FormulaC13H18N2O3S
Molecular Weight282.36 g/mol
Exact Mass282.10
IUPAC Name3-[(2-cyano-1-phenylpropan-2-yl)amino]propane-1-sulfonic acid
SMILESCC(C#N)(Cc1ccccc1)NCCCS(=O)(=O)O
InChIInChI=1S/C13H18N2O3S/c1-13(11-14,10-12-6-3-2-4-7-12)15-8-5-9-19(16,17)18/h2-4,6-7,15H,5,8-10H2,1H3,(H,16,17,18)
InChIKeyJTXXQHKRNNSILF-UHFFFAOYSA-N
XLogP1.38
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 51.38
H-Bond Donors ≤ 52
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'}

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Related Compounds

Ethanethiol, 2-(4-phenylbutyl)amino-, hydrogen sulfate (ester)
CID 90110
N-cyclohexyl-2-(2-phenylethylamino)ethanesulfonamide
CID 45479967
N-benzyl-2-(octylamino)ethanesulfonamide
CID 45479985
N-benzyl-2-(butylamino)ethanesulfonamide
CID 45479989
Ethanethiol, 2-(4-(p-ethylphenyl)butyl)amino-, hydrogen sulfate (ester)
CID 210357
N-octyl-2-(2-phenylethylamino)ethanesulfonamide
CID 45479968
2-(benzylamino)-N-octylethanesulfonamide
CID 45479974
Ethanethiol, 2-phenethylamino-, hydrogen sulfate (ester)
CID 70376
Ethanethiol, 2-((3-phenylpropyl)amino)-, hydrogen sulfate (ester)
CID 70392
Ethanethiol, 2-(5-phenylpentyl)amino-, hydrogen sulfate (ester)
CID 91418
Ethanethiol, 2-(2-phenylbutyl)amino-, hydrogen sulfate (ester)
CID 119772
Ethanethiol, 2-(6-phenylhexyl)amino-, hydrogen sulfate (ester)
CID 119773

Frequently Asked Questions

What is the IUPAC name of 3-[(2-cyano-1-phenylpropan-2-yl)amino]propane-1-sulfonic acid?
The IUPAC name of 3-[(2-cyano-1-phenylpropan-2-yl)amino]propane-1-sulfonic acid (CID 71420659) is 3-[(2-cyano-1-phenylpropan-2-yl)amino]propane-1-sulfonic acid.
What is the SMILES notation for 3-[(2-cyano-1-phenylpropan-2-yl)amino]propane-1-sulfonic acid?
The canonical SMILES for 3-[(2-cyano-1-phenylpropan-2-yl)amino]propane-1-sulfonic acid is CC(C#N)(Cc1ccccc1)NCCCS(=O)(=O)O.
What is the InChIKey of 3-[(2-cyano-1-phenylpropan-2-yl)amino]propane-1-sulfonic acid?
The InChIKey is JTXXQHKRNNSILF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-13(11-14,10-12-6-3-2-4-7-12)15-8-5-9-19(16,17)18/h2-4,6-7,15H,5,8-10H2,1H3,(H,16,17,18).
What are the key properties of 3-[(2-cyano-1-phenylpropan-2-yl)amino]propane-1-sulfonic acid?
3-[(2-cyano-1-phenylpropan-2-yl)amino]propane-1-sulfonic acid has a molecular weight of 282.36 g/mol, XLogP of 1.38, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-cyano-1-phenylpropan-2-yl)amino]propane-1-sulfonic acid is sourced from PubChem (CID 71420659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).