methyl 3-[[cyclopropylmethyl(prop-2-ynyl)sulfamoyl]-methylamino]propanoate

C12H20N2O4S — CID 115556499

IUPACmethyl 3-[[cyclopropylmethyl(prop-2-ynyl)sulfamoyl]-methylamino]propanoate
SMILESC#CCN(CC1CC1)S(=O)(=O)N(C)CCC(=O)OC
InChIInChI=1S/C12H20N2O4S/c1-4-8-14(10-11-5-6-11)19(16,17)13(2)9-7-12(15)18-3/h1,11H,5-10H2,2-3H3
InChIKeyRZBRAFFDPJVWNA-UHFFFAOYSA-N
MW288.37 g/mol
LogP0.07
Rot. Bonds8

About methyl 3-[[cyclopropylmethyl(prop-2-ynyl)sulfamoyl]-methylamino]propanoate

methyl 3-[[cyclopropylmethyl(prop-2-ynyl)sulfamoyl]-methylamino]propanoate (PubChem CID 115556499) has the molecular formula C12H20N2O4S and a molecular weight of 288.37 g/mol. Its IUPAC name is methyl 3-[[cyclopropylmethyl(prop-2-ynyl)sulfamoyl]-methylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[cyclopropylmethyl(prop-2-ynyl)sulfamoyl]-methylamino]propanoate
PubChem CID115556499
Molecular FormulaC12H20N2O4S
Molecular Weight288.37 g/mol
Exact Mass288.11
IUPAC Namemethyl 3-[[cyclopropylmethyl(prop-2-ynyl)sulfamoyl]-methylamino]propanoate
SMILESC#CCN(CC1CC1)S(=O)(=O)N(C)CCC(=O)OC
InChIInChI=1S/C12H20N2O4S/c1-4-8-14(10-11-5-6-11)19(16,17)13(2)9-7-12(15)18-3/h1,11H,5-10H2,2-3H3
InChIKeyRZBRAFFDPJVWNA-UHFFFAOYSA-N
XLogP0.07
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 50.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[dimethylsulfamoyl(methyl)amino]propanoate
CID 61072575
ethyl 3-[cyclopropylmethyl(prop-2-ynyl)sulfamoyl]propanoate
CID 113334772
(2R)-2-[[cyclopropylmethyl(prop-2-ynyl)carbamoyl]amino]-5-methoxy-5-oxopentanoic acid
CID 107828602
methyl N-(cyclopropylmethyl)-N-prop-2-ynylcarbamate
CID 115549687
[tert-butylsulfamoyl(prop-2-ynyl)amino]methylcyclopropane
CID 114812579
N-(cyclopropylmethyl)-N-prop-2-ynylcyclopropanesulfonamide
CID 115556536
methyl 3-[hex-5-ynylsulfamoyl(methyl)amino]propanoate
CID 113255942
[2-methylpropylsulfamoyl(prop-2-ynyl)amino]methylcyclopropane
CID 114816677
methyl 3-[cyclopropylmethyl(prop-2-ynyl)sulfamoyl]-4-methylthiophene-2-carboxylate
CID 102749118
methyl 3-[hex-5-yn-3-ylsulfamoyl(methyl)amino]propanoate
CID 113250617
1-(cyclopropylmethyl)-3,3-dimethyl-1-prop-2-ynylurea
CID 115549872
N-(cyclopropylmethyl)-N-prop-2-ynylpyrrolidine-1-sulfonamide
CID 115556438

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[cyclopropylmethyl(prop-2-ynyl)sulfamoyl]-methylamino]propanoate?
The IUPAC name of methyl 3-[[cyclopropylmethyl(prop-2-ynyl)sulfamoyl]-methylamino]propanoate (CID 115556499) is methyl 3-[[cyclopropylmethyl(prop-2-ynyl)sulfamoyl]-methylamino]propanoate.
What is the SMILES notation for methyl 3-[[cyclopropylmethyl(prop-2-ynyl)sulfamoyl]-methylamino]propanoate?
The canonical SMILES for methyl 3-[[cyclopropylmethyl(prop-2-ynyl)sulfamoyl]-methylamino]propanoate is C#CCN(CC1CC1)S(=O)(=O)N(C)CCC(=O)OC.
What is the InChIKey of methyl 3-[[cyclopropylmethyl(prop-2-ynyl)sulfamoyl]-methylamino]propanoate?
The InChIKey is RZBRAFFDPJVWNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O4S/c1-4-8-14(10-11-5-6-11)19(16,17)13(2)9-7-12(15)18-3/h1,11H,5-10H2,2-3H3.
What are the key properties of methyl 3-[[cyclopropylmethyl(prop-2-ynyl)sulfamoyl]-methylamino]propanoate?
methyl 3-[[cyclopropylmethyl(prop-2-ynyl)sulfamoyl]-methylamino]propanoate has a molecular weight of 288.37 g/mol, XLogP of 0.07, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[cyclopropylmethyl(prop-2-ynyl)sulfamoyl]-methylamino]propanoate is sourced from PubChem (CID 115556499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).