3-(diethylamino)propylsulfamoylmethanesulfonic acid

C8H20N2O5S2 — CID 21049568

IUPAC3-(diethylamino)propylsulfamoylmethanesulfonic acid
SMILESCCN(CC)CCCNS(=O)(=O)CS(=O)(=O)O
InChIInChI=1S/C8H20N2O5S2/c1-3-10(4-2)7-5-6-9-16(11,12)8-17(13,14)15/h9H,3-8H2,1-2H3,(H,13,14,15)
InChIKeyQIRFBNGKMAJDHG-UHFFFAOYSA-N
MW288.39 g/mol
LogP-0.52
Rot. Bonds9

About 3-(diethylamino)propylsulfamoylmethanesulfonic acid

3-(diethylamino)propylsulfamoylmethanesulfonic acid (PubChem CID 21049568) has the molecular formula C8H20N2O5S2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 3-(diethylamino)propylsulfamoylmethanesulfonic acid.

Molecular Properties

Compound Name3-(diethylamino)propylsulfamoylmethanesulfonic acid
PubChem CID21049568
Molecular FormulaC8H20N2O5S2
Molecular Weight288.39 g/mol
Exact Mass288.08
IUPAC Name3-(diethylamino)propylsulfamoylmethanesulfonic acid
SMILESCCN(CC)CCCNS(=O)(=O)CS(=O)(=O)O
InChIInChI=1S/C8H20N2O5S2/c1-3-10(4-2)7-5-6-9-16(11,12)8-17(13,14)15/h9H,3-8H2,1-2H3,(H,13,14,15)
InChIKeyQIRFBNGKMAJDHG-UHFFFAOYSA-N
XLogP-0.52
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 5-0.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-(3-aminopropyl)-N-ethylmethanesulfonamide
CID 23010540
3-Aminopropyl-dimethyl-(3-sulfopropyl)azanium
CID 89044486
3-(Fluorosulfonylamino)propyl-dimethyl-(3-sulfobutyl)azanium
CID 130266445
3-(Fluorosulfonylamino)propyl-dimethyl-(3-sulfopropyl)azanium
CID 130266609
3-(Fluorosulfonylamino)propyl-dimethyl-(sulfomethyl)azanium
CID 130266684
Methanesulfonamide, N-[3-(diethylamino)propyl]-
CID 3330231
N-[3-(dimethylamino)propyl]methanesulfonamide
CID 4649199
3-(Methanesulfonamido)propyl-trimethylazanium
CID 18725235
[5-(Disulfomethyl)-1,5,9-triazacyclododec-1-yl]methanedisulfonic acid
CID 19930380
1,5,9-Triazacyclododec-1-ylmethanedisulfonic acid
CID 19930393
3-(Dimethylamino)propylsulfamoylmethanesulfonic acid
CID 20665353
N-[3-(dibutylamino)propyl]methanesulfonamide
CID 23573808

Frequently Asked Questions

What is the IUPAC name of 3-(diethylamino)propylsulfamoylmethanesulfonic acid?
The IUPAC name of 3-(diethylamino)propylsulfamoylmethanesulfonic acid (CID 21049568) is 3-(diethylamino)propylsulfamoylmethanesulfonic acid.
What is the SMILES notation for 3-(diethylamino)propylsulfamoylmethanesulfonic acid?
The canonical SMILES for 3-(diethylamino)propylsulfamoylmethanesulfonic acid is CCN(CC)CCCNS(=O)(=O)CS(=O)(=O)O.
What is the InChIKey of 3-(diethylamino)propylsulfamoylmethanesulfonic acid?
The InChIKey is QIRFBNGKMAJDHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H20N2O5S2/c1-3-10(4-2)7-5-6-9-16(11,12)8-17(13,14)15/h9H,3-8H2,1-2H3,(H,13,14,15).
What are the key properties of 3-(diethylamino)propylsulfamoylmethanesulfonic acid?
3-(diethylamino)propylsulfamoylmethanesulfonic acid has a molecular weight of 288.39 g/mol, XLogP of -0.52, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diethylamino)propylsulfamoylmethanesulfonic acid is sourced from PubChem (CID 21049568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).