methyl 4-[(4-methyl-3-pyridinyl)methylsulfamoyl]butanoate

C12H18N2O4S — CID 114954662

IUPACmethyl 4-[(4-methyl-3-pyridinyl)methylsulfamoyl]butanoate
SMILESCOC(=O)CCCS(=O)(=O)NCc1cnccc1C
InChIInChI=1S/C12H18N2O4S/c1-10-5-6-13-8-11(10)9-14-19(16,17)7-3-4-12(15)18-2/h5-6,8,14H,3-4,7,9H2,1-2H3
InChIKeyACUFQNKPIRVUET-UHFFFAOYSA-N
MW286.35 g/mol
LogP0.76
Rot. Bonds7

About methyl 4-[(4-methyl-3-pyridinyl)methylsulfamoyl]butanoate

methyl 4-[(4-methyl-3-pyridinyl)methylsulfamoyl]butanoate (PubChem CID 114954662) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is methyl 4-[(4-methyl-3-pyridinyl)methylsulfamoyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[(4-methyl-3-pyridinyl)methylsulfamoyl]butanoate
PubChem CID114954662
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Namemethyl 4-[(4-methyl-3-pyridinyl)methylsulfamoyl]butanoate
SMILESCOC(=O)CCCS(=O)(=O)NCc1cnccc1C
InChIInChI=1S/C12H18N2O4S/c1-10-5-6-13-8-11(10)9-14-19(16,17)7-3-4-12(15)18-2/h5-6,8,14H,3-4,7,9H2,1-2H3
InChIKeyACUFQNKPIRVUET-UHFFFAOYSA-N
XLogP0.76
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-(2-pyridin-4-ylethylsulfamoyl)butanoate
CID 61460662
methyl 4-[(2-bromophenyl)methylsulfamoyl]butanoate
CID 61457372
methyl 4-[(4-bromophenyl)methylsulfamoyl]butanoate
CID 61457335
methyl 4-(1,2-oxazol-3-ylmethylsulfamoyl)butanoate
CID 79477880
methyl 4-[(4,5-dimethylthiophen-2-yl)methylsulfamoyl]butanoate
CID 65246530
4-(ethylamino)-N-[(3-methyl-4-pyridinyl)methyl]butane-1-sulfonamide
CID 106083535
methyl 4-[[3-(hydroxymethyl)phenyl]methylsulfamoyl]butanoate
CID 63311717
methyl 4-[(3-methyl-2-pyridinyl)sulfamoyl]butanoate
CID 54952273
methyl 4-(1H-benzimidazol-2-ylmethylsulfamoyl)butanoate
CID 78991617
methyl 4-(2-pyridin-2-ylethylsulfamoyl)butanoate
CID 61460319
methyl 4-(prop-2-enylsulfamoyl)butanoate
CID 61460361
5-[(4-methyl-3-pyridinyl)methylamino]pentanamide
CID 106234501

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-methyl-3-pyridinyl)methylsulfamoyl]butanoate?
The IUPAC name of methyl 4-[(4-methyl-3-pyridinyl)methylsulfamoyl]butanoate (CID 114954662) is methyl 4-[(4-methyl-3-pyridinyl)methylsulfamoyl]butanoate.
What is the SMILES notation for methyl 4-[(4-methyl-3-pyridinyl)methylsulfamoyl]butanoate?
The canonical SMILES for methyl 4-[(4-methyl-3-pyridinyl)methylsulfamoyl]butanoate is COC(=O)CCCS(=O)(=O)NCc1cnccc1C.
What is the InChIKey of methyl 4-[(4-methyl-3-pyridinyl)methylsulfamoyl]butanoate?
The InChIKey is ACUFQNKPIRVUET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-10-5-6-13-8-11(10)9-14-19(16,17)7-3-4-12(15)18-2/h5-6,8,14H,3-4,7,9H2,1-2H3.
What are the key properties of methyl 4-[(4-methyl-3-pyridinyl)methylsulfamoyl]butanoate?
methyl 4-[(4-methyl-3-pyridinyl)methylsulfamoyl]butanoate has a molecular weight of 286.35 g/mol, XLogP of 0.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-methyl-3-pyridinyl)methylsulfamoyl]butanoate is sourced from PubChem (CID 114954662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).