methyl 4-[3-(diethylamino)propylsulfamoyl]butanoate

C12H26N2O4S — CID 61457682

IUPACmethyl 4-[3-(diethylamino)propylsulfamoyl]butanoate
SMILESCCN(CC)CCCNS(=O)(=O)CCCC(=O)OC
InChIInChI=1S/C12H26N2O4S/c1-4-14(5-2)10-7-9-13-19(16,17)11-6-8-12(15)18-3/h13H,4-11H2,1-3H3
InChIKeyFHLQHGOURXLGKQ-UHFFFAOYSA-N
MW294.42 g/mol
LogP0.59
Rot. Bonds11

About methyl 4-[3-(diethylamino)propylsulfamoyl]butanoate

methyl 4-[3-(diethylamino)propylsulfamoyl]butanoate (PubChem CID 61457682) has the molecular formula C12H26N2O4S and a molecular weight of 294.42 g/mol. Its IUPAC name is methyl 4-[3-(diethylamino)propylsulfamoyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[3-(diethylamino)propylsulfamoyl]butanoate
PubChem CID61457682
Molecular FormulaC12H26N2O4S
Molecular Weight294.42 g/mol
Exact Mass294.16
IUPAC Namemethyl 4-[3-(diethylamino)propylsulfamoyl]butanoate
SMILESCCN(CC)CCCNS(=O)(=O)CCCC(=O)OC
InChIInChI=1S/C12H26N2O4S/c1-4-14(5-2)10-7-9-13-19(16,17)11-6-8-12(15)18-3/h13H,4-11H2,1-3H3
InChIKeyFHLQHGOURXLGKQ-UHFFFAOYSA-N
XLogP0.59
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Methyl 2-amino-4-(diethylsulfamoyl)butanoate
CID 57340093
3-[3-(Dimethylamino)propylsulfamoyl]propanoic acid
CID 28773782
(2-Methoxy-2-oxoethyl)-dimethyl-[3-(propylsulfonylamino)propyl]azanium
CID 91102271
(3-Methoxy-3-oxopropyl)-dimethyl-[2-(propan-2-ylsulfonylamino)ethyl]azanium
CID 144904795
4-[2-(Diethylazaniumyl)ethylsulfamoyl]butanoate
CID 28773612
3-[3-(Diethylazaniumyl)propylsulfamoyl]propanoate
CID 28773681
3-[3-(Diethylamino)propylsulfamoyl]propanoic acid
CID 28773682
4-[3-(Diethylazaniumyl)propylsulfamoyl]butanoate
CID 28773683
4-[3-(Diethylamino)propylsulfamoyl]butanoic acid
CID 28773684
2-[3-(Diethylazaniumyl)propylsulfamoyl]acetate
CID 28773685
2-[3-(Diethylamino)propylsulfamoyl]acetic acid
CID 28773686
3-[3-(Dimethylazaniumyl)propylsulfamoyl]propanoate
CID 28773781

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(diethylamino)propylsulfamoyl]butanoate?
The IUPAC name of methyl 4-[3-(diethylamino)propylsulfamoyl]butanoate (CID 61457682) is methyl 4-[3-(diethylamino)propylsulfamoyl]butanoate.
What is the SMILES notation for methyl 4-[3-(diethylamino)propylsulfamoyl]butanoate?
The canonical SMILES for methyl 4-[3-(diethylamino)propylsulfamoyl]butanoate is CCN(CC)CCCNS(=O)(=O)CCCC(=O)OC.
What is the InChIKey of methyl 4-[3-(diethylamino)propylsulfamoyl]butanoate?
The InChIKey is FHLQHGOURXLGKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2O4S/c1-4-14(5-2)10-7-9-13-19(16,17)11-6-8-12(15)18-3/h13H,4-11H2,1-3H3.
What are the key properties of methyl 4-[3-(diethylamino)propylsulfamoyl]butanoate?
methyl 4-[3-(diethylamino)propylsulfamoyl]butanoate has a molecular weight of 294.42 g/mol, XLogP of 0.59, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(diethylamino)propylsulfamoyl]butanoate is sourced from PubChem (CID 61457682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).