methyl 4-(2-pyridin-4-ylethylsulfamoyl)butanoate

C12H18N2O4S — CID 61460662

IUPACmethyl 4-(2-pyridin-4-ylethylsulfamoyl)butanoate
SMILESCOC(=O)CCCS(=O)(=O)NCCc1ccncc1
InChIInChI=1S/C12H18N2O4S/c1-18-12(15)3-2-10-19(16,17)14-9-6-11-4-7-13-8-5-11/h4-5,7-8,14H,2-3,6,9-10H2,1H3
InChIKeyMSQBTASEMIHOCV-UHFFFAOYSA-N
MW286.35 g/mol
LogP0.50
Rot. Bonds8

About methyl 4-(2-pyridin-4-ylethylsulfamoyl)butanoate

methyl 4-(2-pyridin-4-ylethylsulfamoyl)butanoate (PubChem CID 61460662) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is methyl 4-(2-pyridin-4-ylethylsulfamoyl)butanoate.

Molecular Properties

Compound Namemethyl 4-(2-pyridin-4-ylethylsulfamoyl)butanoate
PubChem CID61460662
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Namemethyl 4-(2-pyridin-4-ylethylsulfamoyl)butanoate
SMILESCOC(=O)CCCS(=O)(=O)NCCc1ccncc1
InChIInChI=1S/C12H18N2O4S/c1-18-12(15)3-2-10-19(16,17)14-9-6-11-4-7-13-8-5-11/h4-5,7-8,14H,2-3,6,9-10H2,1H3
InChIKeyMSQBTASEMIHOCV-UHFFFAOYSA-N
XLogP0.50
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-(2-pyridin-2-ylethylsulfamoyl)butanoate
CID 61460319
methyl 4-[methyl(2-pyridin-4-ylethyl)sulfamoyl]butanoate
CID 61460661
methyl 3-pyridin-4-ylpropanoate
CID 3704115
methyl 4-[2-(1-methylpyrazol-3-yl)ethylsulfamoyl]butanoate
CID 104626602
methyl 4-[(4-methyl-3-pyridinyl)methylsulfamoyl]butanoate
CID 114954662
methyl 4-[2-(1,3-thiazol-4-yl)ethylsulfamoyl]butanoate
CID 63830812
N-[2-(4-hydroxyphenyl)ethyl]-2-pyridin-4-ylethanesulfonamide
CID 61017540
methyl 4-(3-methylsulfonylpropylsulfamoyl)butanoate
CID 54951863
methyl 4-(3-iodopropylsulfamoyl)butanoate
CID 106442100
methyl 3-(3-pyridin-4-ylpropoxy)propanoate
CID 29006354
methyl 4-[(4-bromophenyl)methylsulfamoyl]butanoate
CID 61457335
4-[2-(3-methoxypropylsulfonylamino)ethyl]benzoic acid
CID 63290444

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-pyridin-4-ylethylsulfamoyl)butanoate?
The IUPAC name of methyl 4-(2-pyridin-4-ylethylsulfamoyl)butanoate (CID 61460662) is methyl 4-(2-pyridin-4-ylethylsulfamoyl)butanoate.
What is the SMILES notation for methyl 4-(2-pyridin-4-ylethylsulfamoyl)butanoate?
The canonical SMILES for methyl 4-(2-pyridin-4-ylethylsulfamoyl)butanoate is COC(=O)CCCS(=O)(=O)NCCc1ccncc1.
What is the InChIKey of methyl 4-(2-pyridin-4-ylethylsulfamoyl)butanoate?
The InChIKey is MSQBTASEMIHOCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-18-12(15)3-2-10-19(16,17)14-9-6-11-4-7-13-8-5-11/h4-5,7-8,14H,2-3,6,9-10H2,1H3.
What are the key properties of methyl 4-(2-pyridin-4-ylethylsulfamoyl)butanoate?
methyl 4-(2-pyridin-4-ylethylsulfamoyl)butanoate has a molecular weight of 286.35 g/mol, XLogP of 0.50, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-pyridin-4-ylethylsulfamoyl)butanoate is sourced from PubChem (CID 61460662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).