methyl 3-[3-(4-aminocyclohexyl)oxypropylsulfamoyl]propanoate

C13H26N2O5S — CID 63869662

IUPACmethyl 3-[3-(4-aminocyclohexyl)oxypropylsulfamoyl]propanoate
SMILESCOC(=O)CCS(=O)(=O)NCCCOC1CCC(N)CC1
InChIInChI=1S/C13H26N2O5S/c1-19-13(16)7-10-21(17,18)15-8-2-9-20-12-5-3-11(14)4-6-12/h11-12,15H,2-10,14H2,1H3
InChIKeyBGYJLBNFEYNKAX-UHFFFAOYSA-N
MW322.43 g/mol
LogP0.15
Rot. Bonds9

About methyl 3-[3-(4-aminocyclohexyl)oxypropylsulfamoyl]propanoate

methyl 3-[3-(4-aminocyclohexyl)oxypropylsulfamoyl]propanoate (PubChem CID 63869662) has the molecular formula C13H26N2O5S and a molecular weight of 322.43 g/mol. Its IUPAC name is methyl 3-[3-(4-aminocyclohexyl)oxypropylsulfamoyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-(4-aminocyclohexyl)oxypropylsulfamoyl]propanoate
PubChem CID63869662
Molecular FormulaC13H26N2O5S
Molecular Weight322.43 g/mol
Exact Mass322.16
IUPAC Namemethyl 3-[3-(4-aminocyclohexyl)oxypropylsulfamoyl]propanoate
SMILESCOC(=O)CCS(=O)(=O)NCCCOC1CCC(N)CC1
InChIInChI=1S/C13H26N2O5S/c1-19-13(16)7-10-21(17,18)15-8-2-9-20-12-5-3-11(14)4-6-12/h11-12,15H,2-10,14H2,1H3
InChIKeyBGYJLBNFEYNKAX-UHFFFAOYSA-N
XLogP0.15
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 3-[3-(4-aminocyclohexyl)oxypropylsulfamoyl]propanoate?
The IUPAC name of methyl 3-[3-(4-aminocyclohexyl)oxypropylsulfamoyl]propanoate (CID 63869662) is methyl 3-[3-(4-aminocyclohexyl)oxypropylsulfamoyl]propanoate.
What is the SMILES notation for methyl 3-[3-(4-aminocyclohexyl)oxypropylsulfamoyl]propanoate?
The canonical SMILES for methyl 3-[3-(4-aminocyclohexyl)oxypropylsulfamoyl]propanoate is COC(=O)CCS(=O)(=O)NCCCOC1CCC(N)CC1.
What is the InChIKey of methyl 3-[3-(4-aminocyclohexyl)oxypropylsulfamoyl]propanoate?
The InChIKey is BGYJLBNFEYNKAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O5S/c1-19-13(16)7-10-21(17,18)15-8-2-9-20-12-5-3-11(14)4-6-12/h11-12,15H,2-10,14H2,1H3.
What are the key properties of methyl 3-[3-(4-aminocyclohexyl)oxypropylsulfamoyl]propanoate?
methyl 3-[3-(4-aminocyclohexyl)oxypropylsulfamoyl]propanoate has a molecular weight of 322.43 g/mol, XLogP of 0.15, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(4-aminocyclohexyl)oxypropylsulfamoyl]propanoate is sourced from PubChem (CID 63869662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).