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

C9H20N2O4S — CID 61457676

IUPACmethyl 4-[3-(methylamino)propylsulfamoyl]butanoate
SMILESCNCCCNS(=O)(=O)CCCC(=O)OC
InChIInChI=1S/C9H20N2O4S/c1-10-6-4-7-11-16(13,14)8-3-5-9(12)15-2/h10-11H,3-8H2,1-2H3
InChIKeyQIUKYAJVTMASQL-UHFFFAOYSA-N
MW252.34 g/mol
LogP-0.53
Rot. Bonds9

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

methyl 4-[3-(methylamino)propylsulfamoyl]butanoate (PubChem CID 61457676) has the molecular formula C9H20N2O4S and a molecular weight of 252.34 g/mol. Its IUPAC name is methyl 4-[3-(methylamino)propylsulfamoyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[3-(methylamino)propylsulfamoyl]butanoate
PubChem CID61457676
Molecular FormulaC9H20N2O4S
Molecular Weight252.34 g/mol
Exact Mass252.11
IUPAC Namemethyl 4-[3-(methylamino)propylsulfamoyl]butanoate
SMILESCNCCCNS(=O)(=O)CCCC(=O)OC
InChIInChI=1S/C9H20N2O4S/c1-10-6-4-7-11-16(13,14)8-3-5-9(12)15-2/h10-11H,3-8H2,1-2H3
InChIKeyQIUKYAJVTMASQL-UHFFFAOYSA-N
XLogP-0.53
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 5-0.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(methylamino)propylsulfamoyl]butanoate?
The IUPAC name of methyl 4-[3-(methylamino)propylsulfamoyl]butanoate (CID 61457676) is methyl 4-[3-(methylamino)propylsulfamoyl]butanoate.
What is the SMILES notation for methyl 4-[3-(methylamino)propylsulfamoyl]butanoate?
The canonical SMILES for methyl 4-[3-(methylamino)propylsulfamoyl]butanoate is CNCCCNS(=O)(=O)CCCC(=O)OC.
What is the InChIKey of methyl 4-[3-(methylamino)propylsulfamoyl]butanoate?
The InChIKey is QIUKYAJVTMASQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2O4S/c1-10-6-4-7-11-16(13,14)8-3-5-9(12)15-2/h10-11H,3-8H2,1-2H3.
What are the key properties of methyl 4-[3-(methylamino)propylsulfamoyl]butanoate?
methyl 4-[3-(methylamino)propylsulfamoyl]butanoate has a molecular weight of 252.34 g/mol, XLogP of -0.53, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(methylamino)propylsulfamoyl]butanoate is sourced from PubChem (CID 61457676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).