methyl 3-[hex-5-yn-3-ylsulfamoyl(methyl)amino]propanoate

C11H20N2O4S — CID 113250617

IUPACmethyl 3-[hex-5-yn-3-ylsulfamoyl(methyl)amino]propanoate
SMILESC#CCC(CC)NS(=O)(=O)N(C)CCC(=O)OC
InChIInChI=1S/C11H20N2O4S/c1-5-7-10(6-2)12-18(15,16)13(3)9-8-11(14)17-4/h1,10,12H,6-9H2,2-4H3
InChIKeyDHDFUMPWDFDLLS-UHFFFAOYSA-N
MW276.36 g/mol
LogP0.12
Rot. Bonds8

About methyl 3-[hex-5-yn-3-ylsulfamoyl(methyl)amino]propanoate

methyl 3-[hex-5-yn-3-ylsulfamoyl(methyl)amino]propanoate (PubChem CID 113250617) has the molecular formula C11H20N2O4S and a molecular weight of 276.36 g/mol. Its IUPAC name is methyl 3-[hex-5-yn-3-ylsulfamoyl(methyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[hex-5-yn-3-ylsulfamoyl(methyl)amino]propanoate
PubChem CID113250617
Molecular FormulaC11H20N2O4S
Molecular Weight276.36 g/mol
Exact Mass276.11
IUPAC Namemethyl 3-[hex-5-yn-3-ylsulfamoyl(methyl)amino]propanoate
SMILESC#CCC(CC)NS(=O)(=O)N(C)CCC(=O)OC
InChIInChI=1S/C11H20N2O4S/c1-5-7-10(6-2)12-18(15,16)13(3)9-8-11(14)17-4/h1,10,12H,6-9H2,2-4H3
InChIKeyDHDFUMPWDFDLLS-UHFFFAOYSA-N
XLogP0.12
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[(1-amino-4-methylpentan-2-yl)sulfamoyl-methylamino]propanoate;hydrochloride
CID 119983413
methyl 3-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]sulfamoyl-methylamino]propanoate
CID 103106859
methyl 3-[hex-5-ynylsulfamoyl(methyl)amino]propanoate
CID 113255942
methyl N-(hex-5-yn-3-ylsulfamoyl)carbamate
CID 114466108
N-hex-5-yn-3-yl-2-methylsulfonylethanesulfonamide
CID 115650472
methyl 3-[methyl(propan-2-yloxycarbonylsulfamoyl)amino]propanoate
CID 114465476
methyl 3-[dimethylsulfamoyl(methyl)amino]propanoate
CID 61072575
methyl 3-[2-ethoxypropylsulfamoyl(methyl)amino]propanoate
CID 115677986
methyl 3-[2-hydroxypentylsulfamoyl(methyl)amino]propanoate
CID 115754514
methyl 3-[[(1S)-1-(4-bromophenyl)ethyl]sulfamoyl-methylamino]propanoate
CID 81356656
methyl 3-(pent-1-yn-3-ylsulfamoyl)propanoate
CID 106228812
methyl 3-[methyl-[(2-oxo-2-pyrrolidin-1-ylethyl)sulfamoyl]amino]propanoate
CID 115669280

Frequently Asked Questions

What is the IUPAC name of methyl 3-[hex-5-yn-3-ylsulfamoyl(methyl)amino]propanoate?
The IUPAC name of methyl 3-[hex-5-yn-3-ylsulfamoyl(methyl)amino]propanoate (CID 113250617) is methyl 3-[hex-5-yn-3-ylsulfamoyl(methyl)amino]propanoate.
What is the SMILES notation for methyl 3-[hex-5-yn-3-ylsulfamoyl(methyl)amino]propanoate?
The canonical SMILES for methyl 3-[hex-5-yn-3-ylsulfamoyl(methyl)amino]propanoate is C#CCC(CC)NS(=O)(=O)N(C)CCC(=O)OC.
What is the InChIKey of methyl 3-[hex-5-yn-3-ylsulfamoyl(methyl)amino]propanoate?
The InChIKey is DHDFUMPWDFDLLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O4S/c1-5-7-10(6-2)12-18(15,16)13(3)9-8-11(14)17-4/h1,10,12H,6-9H2,2-4H3.
What are the key properties of methyl 3-[hex-5-yn-3-ylsulfamoyl(methyl)amino]propanoate?
methyl 3-[hex-5-yn-3-ylsulfamoyl(methyl)amino]propanoate has a molecular weight of 276.36 g/mol, XLogP of 0.12, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[hex-5-yn-3-ylsulfamoyl(methyl)amino]propanoate is sourced from PubChem (CID 113250617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).