1-(dibenzylamino)propane-2-sulfonic acid

C17H21NO3S — CID 86077306

IUPAC1-(dibenzylamino)propane-2-sulfonic acid
SMILESCC(CN(Cc1ccccc1)Cc1ccccc1)S(=O)(=O)O
InChIInChI=1S/C17H21NO3S/c1-15(22(19,20)21)12-18(13-16-8-4-2-5-9-16)14-17-10-6-3-7-11-17/h2-11,15H,12-14H2,1H3,(H,19,20,21)
InChIKeyFKFUEFOUTRNOOC-UHFFFAOYSA-N
MW319.43 g/mol
LogP2.97
Rot. Bonds7

About 1-(dibenzylamino)propane-2-sulfonic acid

1-(dibenzylamino)propane-2-sulfonic acid (PubChem CID 86077306) has the molecular formula C17H21NO3S and a molecular weight of 319.43 g/mol. Its IUPAC name is 1-(dibenzylamino)propane-2-sulfonic acid.

Molecular Properties

Compound Name1-(dibenzylamino)propane-2-sulfonic acid
PubChem CID86077306
Molecular FormulaC17H21NO3S
Molecular Weight319.43 g/mol
Exact Mass319.12
IUPAC Name1-(dibenzylamino)propane-2-sulfonic acid
SMILESCC(CN(Cc1ccccc1)Cc1ccccc1)S(=O)(=O)O
InChIInChI=1S/C17H21NO3S/c1-15(22(19,20)21)12-18(13-16-8-4-2-5-9-16)14-17-10-6-3-7-11-17/h2-11,15H,12-14H2,1H3,(H,19,20,21)
InChIKeyFKFUEFOUTRNOOC-UHFFFAOYSA-N
XLogP2.97
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-(dibenzylamino)-2,6-dimethylheptan-3-one
CID 11099804
benzyl(sulfo)sulfamic acid
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CID 173242520
(2S)-2-[(dibenzylamino)methyl]butan-1-ol
CID 102574363
N-benzyl-1-bromo-N-propan-2-ylmethanesulfonamide
CID 83084025
2-[(dibenzylamino)methyl]-3-methylbutanenitrile
CID 131059101
4-[2-(dibenzylamino)-1-hydroxyethyl]-N-methylbenzenesulfonamide
CID 70575937
methyl (2R)-2-chloro-3-(dibenzylamino)propanoate
CID 11709488
methanesulfonic acid;1-phenylpropan-2-amine
CID 173025540
N-benzyl-N-propan-2-ylacetamide
CID 23534449
methanesulfonic acid;(2S)-1-phenylpropan-2-amine
CID 87182702
N-benzyl-2-methyl-N-methylsulfonylpropanamide
CID 124927817

Frequently Asked Questions

What is the IUPAC name of 1-(dibenzylamino)propane-2-sulfonic acid?
The IUPAC name of 1-(dibenzylamino)propane-2-sulfonic acid (CID 86077306) is 1-(dibenzylamino)propane-2-sulfonic acid.
What is the SMILES notation for 1-(dibenzylamino)propane-2-sulfonic acid?
The canonical SMILES for 1-(dibenzylamino)propane-2-sulfonic acid is CC(CN(Cc1ccccc1)Cc1ccccc1)S(=O)(=O)O.
What is the InChIKey of 1-(dibenzylamino)propane-2-sulfonic acid?
The InChIKey is FKFUEFOUTRNOOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3S/c1-15(22(19,20)21)12-18(13-16-8-4-2-5-9-16)14-17-10-6-3-7-11-17/h2-11,15H,12-14H2,1H3,(H,19,20,21).
What are the key properties of 1-(dibenzylamino)propane-2-sulfonic acid?
1-(dibenzylamino)propane-2-sulfonic acid has a molecular weight of 319.43 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dibenzylamino)propane-2-sulfonic acid is sourced from PubChem (CID 86077306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).