methyl 4-[methyl(2-pyridin-4-ylethyl)sulfamoyl]butanoate

C13H20N2O4S — CID 61460661

IUPACmethyl 4-[methyl(2-pyridin-4-ylethyl)sulfamoyl]butanoate
SMILESCOC(=O)CCCS(=O)(=O)N(C)CCc1ccncc1
InChIInChI=1S/C13H20N2O4S/c1-15(10-7-12-5-8-14-9-6-12)20(17,18)11-3-4-13(16)19-2/h5-6,8-9H,3-4,7,10-11H2,1-2H3
InChIKeyUEADQAYBTVBOHS-UHFFFAOYSA-N
MW300.38 g/mol
LogP0.84
Rot. Bonds8

About methyl 4-[methyl(2-pyridin-4-ylethyl)sulfamoyl]butanoate

methyl 4-[methyl(2-pyridin-4-ylethyl)sulfamoyl]butanoate (PubChem CID 61460661) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is methyl 4-[methyl(2-pyridin-4-ylethyl)sulfamoyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[methyl(2-pyridin-4-ylethyl)sulfamoyl]butanoate
PubChem CID61460661
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC Namemethyl 4-[methyl(2-pyridin-4-ylethyl)sulfamoyl]butanoate
SMILESCOC(=O)CCCS(=O)(=O)N(C)CCc1ccncc1
InChIInChI=1S/C13H20N2O4S/c1-15(10-7-12-5-8-14-9-6-12)20(17,18)11-3-4-13(16)19-2/h5-6,8-9H,3-4,7,10-11H2,1-2H3
InChIKeyUEADQAYBTVBOHS-UHFFFAOYSA-N
XLogP0.84
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-(2-pyridin-4-ylethylsulfamoyl)butanoate
CID 61460662
methyl 3-pyridin-4-ylpropanoate
CID 3704115
methyl 3-[methyl(2-phenylethylsulfonyl)amino]propanoate
CID 54942207
methyl 4-[5-hydroxypentyl(methyl)sulfamoyl]butanoate
CID 107198654
methyl 4-[methyl(3-methylbutyl)sulfamoyl]butanoate
CID 55150539
methyl 3-[methyl-(2-pyridin-4-ylacetyl)amino]propanoate
CID 54997473
3-[methyl(2-pyridin-4-ylethylsulfonyl)amino]propanethioamide
CID 60892675
methyl 4-[(3-aminophenyl)methyl-methylsulfamoyl]butanoate
CID 61457700
2-(4-fluorophenoxy)-N-methyl-N-(2-pyridin-4-ylethyl)ethanesulfonamide
CID 110299926
methyl 3-(3-pyridin-4-ylpropoxy)propanoate
CID 29006354
N-(dimethylsulfamoyl)-N-methyl-2-pyridin-4-ylethanamine
CID 110755632
methyl 2-[methyl(3-pyridin-4-ylpropanoyl)amino]acetate
CID 112729455

Frequently Asked Questions

What is the IUPAC name of methyl 4-[methyl(2-pyridin-4-ylethyl)sulfamoyl]butanoate?
The IUPAC name of methyl 4-[methyl(2-pyridin-4-ylethyl)sulfamoyl]butanoate (CID 61460661) is methyl 4-[methyl(2-pyridin-4-ylethyl)sulfamoyl]butanoate.
What is the SMILES notation for methyl 4-[methyl(2-pyridin-4-ylethyl)sulfamoyl]butanoate?
The canonical SMILES for methyl 4-[methyl(2-pyridin-4-ylethyl)sulfamoyl]butanoate is COC(=O)CCCS(=O)(=O)N(C)CCc1ccncc1.
What is the InChIKey of methyl 4-[methyl(2-pyridin-4-ylethyl)sulfamoyl]butanoate?
The InChIKey is UEADQAYBTVBOHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-15(10-7-12-5-8-14-9-6-12)20(17,18)11-3-4-13(16)19-2/h5-6,8-9H,3-4,7,10-11H2,1-2H3.
What are the key properties of methyl 4-[methyl(2-pyridin-4-ylethyl)sulfamoyl]butanoate?
methyl 4-[methyl(2-pyridin-4-ylethyl)sulfamoyl]butanoate has a molecular weight of 300.38 g/mol, XLogP of 0.84, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[methyl(2-pyridin-4-ylethyl)sulfamoyl]butanoate is sourced from PubChem (CID 61460661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).