methyl 3-(pent-1-yn-3-ylsulfamoyl)propanoate

C9H15NO4S — CID 106228812

IUPACmethyl 3-(pent-1-yn-3-ylsulfamoyl)propanoate
SMILESC#CC(CC)NS(=O)(=O)CCC(=O)OC
InChIInChI=1S/C9H15NO4S/c1-4-8(5-2)10-15(12,13)7-6-9(11)14-3/h1,8,10H,5-7H2,2-3H3
InChIKeyOABDVUUGAHLNJM-UHFFFAOYSA-N
MW233.29 g/mol
LogP-0.12
Rot. Bonds6

About methyl 3-(pent-1-yn-3-ylsulfamoyl)propanoate

methyl 3-(pent-1-yn-3-ylsulfamoyl)propanoate (PubChem CID 106228812) has the molecular formula C9H15NO4S and a molecular weight of 233.29 g/mol. Its IUPAC name is methyl 3-(pent-1-yn-3-ylsulfamoyl)propanoate.

Molecular Properties

Compound Namemethyl 3-(pent-1-yn-3-ylsulfamoyl)propanoate
PubChem CID106228812
Molecular FormulaC9H15NO4S
Molecular Weight233.29 g/mol
Exact Mass233.07
IUPAC Namemethyl 3-(pent-1-yn-3-ylsulfamoyl)propanoate
SMILESC#CC(CC)NS(=O)(=O)CCC(=O)OC
InChIInChI=1S/C9H15NO4S/c1-4-8(5-2)10-15(12,13)7-6-9(11)14-3/h1,8,10H,5-7H2,2-3H3
InChIKeyOABDVUUGAHLNJM-UHFFFAOYSA-N
XLogP-0.12
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 5-0.12
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-(propan-2-ylsulfamoyl)propanoate
CID 64590435
4-chloro-N-pent-1-yn-3-ylbutane-1-sulfonamide
CID 106898630
methyl 3-(1-cyanoethylsulfamoyl)propanoate
CID 61458553
methyl 3-(3-oxopentan-2-ylsulfamoyl)propanoate
CID 64994359
4,4,4-trifluoro-N-pent-1-yn-3-ylbutane-1-sulfonamide
CID 106898603
methyl 3-ethylsulfonylpropanoate
CID 19377555
(2S)-3-hydroxy-2-[(3-methoxy-3-oxopropyl)sulfonylamino]propanoic acid
CID 61458313
2-(4-aminophenoxy)-N-pent-1-yn-3-ylethanesulfonamide
CID 106223670
ethyl 3-(butan-2-ylsulfamoyl)propanoate
CID 63900304
methyl (4R)-4-aminohex-5-ynoate
CID 88718815
2-[(4-methoxy-4-oxobutyl)sulfonylamino]butanoic acid
CID 54952165
methyl 3-[hex-5-yn-3-ylsulfamoyl(methyl)amino]propanoate
CID 113250617

Frequently Asked Questions

What is the IUPAC name of methyl 3-(pent-1-yn-3-ylsulfamoyl)propanoate?
The IUPAC name of methyl 3-(pent-1-yn-3-ylsulfamoyl)propanoate (CID 106228812) is methyl 3-(pent-1-yn-3-ylsulfamoyl)propanoate.
What is the SMILES notation for methyl 3-(pent-1-yn-3-ylsulfamoyl)propanoate?
The canonical SMILES for methyl 3-(pent-1-yn-3-ylsulfamoyl)propanoate is C#CC(CC)NS(=O)(=O)CCC(=O)OC.
What is the InChIKey of methyl 3-(pent-1-yn-3-ylsulfamoyl)propanoate?
The InChIKey is OABDVUUGAHLNJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO4S/c1-4-8(5-2)10-15(12,13)7-6-9(11)14-3/h1,8,10H,5-7H2,2-3H3.
What are the key properties of methyl 3-(pent-1-yn-3-ylsulfamoyl)propanoate?
methyl 3-(pent-1-yn-3-ylsulfamoyl)propanoate has a molecular weight of 233.29 g/mol, XLogP of -0.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(pent-1-yn-3-ylsulfamoyl)propanoate is sourced from PubChem (CID 106228812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).