methyl 3-[(2-bromocyclopentyl)sulfamoyl]propanoate

C9H16BrNO4S — CID 80662644

IUPACmethyl 3-[(2-bromocyclopentyl)sulfamoyl]propanoate
SMILESCOC(=O)CCS(=O)(=O)NC1CCCC1Br
InChIInChI=1S/C9H16BrNO4S/c1-15-9(12)5-6-16(13,14)11-8-4-2-3-7(8)10/h7-8,11H,2-6H2,1H3
InChIKeyQDCTZYNBRVGAOT-UHFFFAOYSA-N
MW314.20 g/mol
LogP0.78
Rot. Bonds5

About methyl 3-[(2-bromocyclopentyl)sulfamoyl]propanoate

methyl 3-[(2-bromocyclopentyl)sulfamoyl]propanoate (PubChem CID 80662644) has the molecular formula C9H16BrNO4S and a molecular weight of 314.20 g/mol. Its IUPAC name is methyl 3-[(2-bromocyclopentyl)sulfamoyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(2-bromocyclopentyl)sulfamoyl]propanoate
PubChem CID80662644
Molecular FormulaC9H16BrNO4S
Molecular Weight314.20 g/mol
Exact Mass313.00
IUPAC Namemethyl 3-[(2-bromocyclopentyl)sulfamoyl]propanoate
SMILESCOC(=O)CCS(=O)(=O)NC1CCCC1Br
InChIInChI=1S/C9H16BrNO4S/c1-15-9(12)5-6-16(13,14)11-8-4-2-3-7(8)10/h7-8,11H,2-6H2,1H3
InChIKeyQDCTZYNBRVGAOT-UHFFFAOYSA-N
XLogP0.78
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.20
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-bromocyclopentyl)sulfamoyl]propanoate?
The IUPAC name of methyl 3-[(2-bromocyclopentyl)sulfamoyl]propanoate (CID 80662644) is methyl 3-[(2-bromocyclopentyl)sulfamoyl]propanoate.
What is the SMILES notation for methyl 3-[(2-bromocyclopentyl)sulfamoyl]propanoate?
The canonical SMILES for methyl 3-[(2-bromocyclopentyl)sulfamoyl]propanoate is COC(=O)CCS(=O)(=O)NC1CCCC1Br.
What is the InChIKey of methyl 3-[(2-bromocyclopentyl)sulfamoyl]propanoate?
The InChIKey is QDCTZYNBRVGAOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16BrNO4S/c1-15-9(12)5-6-16(13,14)11-8-4-2-3-7(8)10/h7-8,11H,2-6H2,1H3.
What are the key properties of methyl 3-[(2-bromocyclopentyl)sulfamoyl]propanoate?
methyl 3-[(2-bromocyclopentyl)sulfamoyl]propanoate has a molecular weight of 314.20 g/mol, XLogP of 0.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-bromocyclopentyl)sulfamoyl]propanoate is sourced from PubChem (CID 80662644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).