methyl 4-(pyrrol-1-ylsulfamoyl)butanoate

C9H14N2O4S — CID 79089888

IUPACmethyl 4-(pyrrol-1-ylsulfamoyl)butanoate
SMILESCOC(=O)CCCS(=O)(=O)Nn1cccc1
InChIInChI=1S/C9H14N2O4S/c1-15-9(12)5-4-8-16(13,14)10-11-6-2-3-7-11/h2-3,6-7,10H,4-5,8H2,1H3
InChIKeyZBJMXRGCNAZKIL-UHFFFAOYSA-N
MW246.29 g/mol
LogP0.31
Rot. Bonds6

About methyl 4-(pyrrol-1-ylsulfamoyl)butanoate

methyl 4-(pyrrol-1-ylsulfamoyl)butanoate (PubChem CID 79089888) has the molecular formula C9H14N2O4S and a molecular weight of 246.29 g/mol. Its IUPAC name is methyl 4-(pyrrol-1-ylsulfamoyl)butanoate.

Molecular Properties

Compound Namemethyl 4-(pyrrol-1-ylsulfamoyl)butanoate
PubChem CID79089888
Molecular FormulaC9H14N2O4S
Molecular Weight246.29 g/mol
Exact Mass246.07
IUPAC Namemethyl 4-(pyrrol-1-ylsulfamoyl)butanoate
SMILESCOC(=O)CCCS(=O)(=O)Nn1cccc1
InChIInChI=1S/C9H14N2O4S/c1-15-9(12)5-4-8-16(13,14)10-11-6-2-3-7-11/h2-3,6-7,10H,4-5,8H2,1H3
InChIKeyZBJMXRGCNAZKIL-UHFFFAOYSA-N
XLogP0.31
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(pyrrol-1-ylsulfamoyl)butanoate?
The IUPAC name of methyl 4-(pyrrol-1-ylsulfamoyl)butanoate (CID 79089888) is methyl 4-(pyrrol-1-ylsulfamoyl)butanoate.
What is the SMILES notation for methyl 4-(pyrrol-1-ylsulfamoyl)butanoate?
The canonical SMILES for methyl 4-(pyrrol-1-ylsulfamoyl)butanoate is COC(=O)CCCS(=O)(=O)Nn1cccc1.
What is the InChIKey of methyl 4-(pyrrol-1-ylsulfamoyl)butanoate?
The InChIKey is ZBJMXRGCNAZKIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O4S/c1-15-9(12)5-4-8-16(13,14)10-11-6-2-3-7-11/h2-3,6-7,10H,4-5,8H2,1H3.
What are the key properties of methyl 4-(pyrrol-1-ylsulfamoyl)butanoate?
methyl 4-(pyrrol-1-ylsulfamoyl)butanoate has a molecular weight of 246.29 g/mol, XLogP of 0.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(pyrrol-1-ylsulfamoyl)butanoate is sourced from PubChem (CID 79089888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).