methyl 3-[(5-bromo-2-fluorophenyl)methylsulfamoyl]propanoate

C11H13BrFNO4S — CID 61458450

IUPACmethyl 3-[(5-bromo-2-fluorophenyl)methylsulfamoyl]propanoate
SMILESCOC(=O)CCS(=O)(=O)NCc1cc(Br)ccc1F
InChIInChI=1S/C11H13BrFNO4S/c1-18-11(15)4-5-19(16,17)14-7-8-6-9(12)2-3-10(8)13/h2-3,6,14H,4-5,7H2,1H3
InChIKeyCBJWOOPHFDCCPY-UHFFFAOYSA-N
MW354.20 g/mol
LogP1.57
Rot. Bonds6

About methyl 3-[(5-bromo-2-fluorophenyl)methylsulfamoyl]propanoate

methyl 3-[(5-bromo-2-fluorophenyl)methylsulfamoyl]propanoate (PubChem CID 61458450) has the molecular formula C11H13BrFNO4S and a molecular weight of 354.20 g/mol. Its IUPAC name is methyl 3-[(5-bromo-2-fluorophenyl)methylsulfamoyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(5-bromo-2-fluorophenyl)methylsulfamoyl]propanoate
PubChem CID61458450
Molecular FormulaC11H13BrFNO4S
Molecular Weight354.20 g/mol
Exact Mass352.97
IUPAC Namemethyl 3-[(5-bromo-2-fluorophenyl)methylsulfamoyl]propanoate
SMILESCOC(=O)CCS(=O)(=O)NCc1cc(Br)ccc1F
InChIInChI=1S/C11H13BrFNO4S/c1-18-11(15)4-5-19(16,17)14-7-8-6-9(12)2-3-10(8)13/h2-3,6,14H,4-5,7H2,1H3
InChIKeyCBJWOOPHFDCCPY-UHFFFAOYSA-N
XLogP1.57
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.20
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(5-bromo-2-fluorobenzyl)methanesulfonamide
CID 40161431
N-(3-bromo-5-fluorobenzyl)methanesulfonamide
CID 47320493
N-(4-bromo-2-fluorobenzyl)ethanesulfonamide
CID 70816043
N-[(4-bromo-3-fluorophenyl)methyl]propane-2-sulfonamide
CID 89650528
N-[(5-bromo-2-fluorophenyl)methyl]butane-1-sulfonamide
CID 47363963
N-[(5-bromo-2-fluorophenyl)methyl]ethanesulfonamide
CID 47363964
N-[(5-bromo-2-fluorophenyl)methyl]propane-2-sulfonamide
CID 47363965
N-[(5-bromo-2-fluorophenyl)methyl]propane-1-sulfonamide
CID 47364177
N-[(2-bromo-5-fluorophenyl)methyl]ethanesulfonamide
CID 47372699
N-[(2-bromo-5-fluorophenyl)methyl]propane-2-sulfonamide
CID 47372787
N-(3-Bromo-5-fluorobenzyl)propane-2-sulfonamide
CID 47372822
N-[(2-bromo-5-fluorophenyl)methyl]propane-1-sulfonamide
CID 47387448

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5-bromo-2-fluorophenyl)methylsulfamoyl]propanoate?
The IUPAC name of methyl 3-[(5-bromo-2-fluorophenyl)methylsulfamoyl]propanoate (CID 61458450) is methyl 3-[(5-bromo-2-fluorophenyl)methylsulfamoyl]propanoate.
What is the SMILES notation for methyl 3-[(5-bromo-2-fluorophenyl)methylsulfamoyl]propanoate?
The canonical SMILES for methyl 3-[(5-bromo-2-fluorophenyl)methylsulfamoyl]propanoate is COC(=O)CCS(=O)(=O)NCc1cc(Br)ccc1F.
What is the InChIKey of methyl 3-[(5-bromo-2-fluorophenyl)methylsulfamoyl]propanoate?
The InChIKey is CBJWOOPHFDCCPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrFNO4S/c1-18-11(15)4-5-19(16,17)14-7-8-6-9(12)2-3-10(8)13/h2-3,6,14H,4-5,7H2,1H3.
What are the key properties of methyl 3-[(5-bromo-2-fluorophenyl)methylsulfamoyl]propanoate?
methyl 3-[(5-bromo-2-fluorophenyl)methylsulfamoyl]propanoate has a molecular weight of 354.20 g/mol, XLogP of 1.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-bromo-2-fluorophenyl)methylsulfamoyl]propanoate is sourced from PubChem (CID 61458450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).