3-(3-methylsulfonyloxypropylamino)propyl methanesulfonate

C8H19NO6S2 — CID 18949

💊View drug profile → improsulfan
IUPAC3-(3-methylsulfonyloxypropylamino)propyl methanesulfonate
SMILESCS(=O)(=O)OCCCNCCCOS(C)(=O)=O
InChIInChI=1S/C8H19NO6S2/c1-16(10,11)14-7-3-5-9-6-4-8-15-17(2,12)13/h9H,3-8H2,1-2H3
InChIKeyDBIGHPPNXATHOF-UHFFFAOYSA-N
MW289.38 g/mol
LogP-0.69
Rot. Bonds10

About 3-(3-methylsulfonyloxypropylamino)propyl methanesulfonate

3-(3-methylsulfonyloxypropylamino)propyl methanesulfonate (PubChem CID 18949) has the molecular formula C8H19NO6S2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 3-(3-methylsulfonyloxypropylamino)propyl methanesulfonate.

Molecular Properties

Compound Name3-(3-methylsulfonyloxypropylamino)propyl methanesulfonate
PubChem CID18949
Molecular FormulaC8H19NO6S2
Molecular Weight289.38 g/mol
Exact Mass289.07
IUPAC Name3-(3-methylsulfonyloxypropylamino)propyl methanesulfonate
SMILESCS(=O)(=O)OCCCNCCCOS(C)(=O)=O
InChIInChI=1S/C8H19NO6S2/c1-16(10,11)14-7-3-5-9-6-4-8-15-17(2,12)13/h9H,3-8H2,1-2H3
InChIKeyDBIGHPPNXATHOF-UHFFFAOYSA-N
XLogP-0.69
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 5-0.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

Improsulfan Hydrochloride
CID 5284401
1-Propanol, 3,3'-iminodi-, diethanesulfonate (ester), hydrochloride
CID 3041074
Unii-ghx2mnt176
CID 18948
1-Propanol, 3,3'-iminodi-, dipropanesulfonate (ester), hydrochloride
CID 3046108
1-Propanol, 3,3'-iminodi-, dibutanesulfonate (ester), hydrochloride
CID 3046110
3-(3-Propylsulfonyloxypropylamino)propyl butane-1-sulfonate;hydrochloride
CID 90673522
3-(Methylamino)propyl methanesulfonate
CID 59613311
3,3'-(Methylimino)di-1-propanoldimethanesulfonate
CID 198161
6-(3-Methylsulfonyloxypropylamino)hexyl methanesulfonate
CID 43697
3-[Ethyl(3-methylsulfonyloxypropyl)amino]propyl methanesulfonate
CID 198819
Bis[3-(ethylsulfonyloxy)propyl]amine
CID 429725
3-(3-Propylsulfonyloxypropylamino)propyl propane-1-sulfonate
CID 3046109

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylsulfonyloxypropylamino)propyl methanesulfonate?
The IUPAC name of 3-(3-methylsulfonyloxypropylamino)propyl methanesulfonate (CID 18949) is 3-(3-methylsulfonyloxypropylamino)propyl methanesulfonate.
What is the SMILES notation for 3-(3-methylsulfonyloxypropylamino)propyl methanesulfonate?
The canonical SMILES for 3-(3-methylsulfonyloxypropylamino)propyl methanesulfonate is CS(=O)(=O)OCCCNCCCOS(C)(=O)=O.
What is the InChIKey of 3-(3-methylsulfonyloxypropylamino)propyl methanesulfonate?
The InChIKey is DBIGHPPNXATHOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19NO6S2/c1-16(10,11)14-7-3-5-9-6-4-8-15-17(2,12)13/h9H,3-8H2,1-2H3.
What are the key properties of 3-(3-methylsulfonyloxypropylamino)propyl methanesulfonate?
3-(3-methylsulfonyloxypropylamino)propyl methanesulfonate has a molecular weight of 289.38 g/mol, XLogP of -0.69, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylsulfonyloxypropylamino)propyl methanesulfonate is sourced from PubChem (CID 18949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).