2-[1-(2-bromophenyl)ethyl-propylsulfamoyl]acetic acid

C13H18BrNO4S — CID 60950385

IUPAC2-[1-(2-bromophenyl)ethyl-propylsulfamoyl]acetic acid
SMILESCCCN(C(C)c1ccccc1Br)S(=O)(=O)CC(=O)O
InChIInChI=1S/C13H18BrNO4S/c1-3-8-15(20(18,19)9-13(16)17)10(2)11-6-4-5-7-12(11)14/h4-7,10H,3,8-9H2,1-2H3,(H,16,17)
InChIKeyOWSDIVYQHWJTMS-UHFFFAOYSA-N
MW364.26 g/mol
LogP2.64
Rot. Bonds7

About 2-[1-(2-bromophenyl)ethyl-propylsulfamoyl]acetic acid

2-[1-(2-bromophenyl)ethyl-propylsulfamoyl]acetic acid (PubChem CID 60950385) has the molecular formula C13H18BrNO4S and a molecular weight of 364.26 g/mol. Its IUPAC name is 2-[1-(2-bromophenyl)ethyl-propylsulfamoyl]acetic acid.

Molecular Properties

Compound Name2-[1-(2-bromophenyl)ethyl-propylsulfamoyl]acetic acid
PubChem CID60950385
Molecular FormulaC13H18BrNO4S
Molecular Weight364.26 g/mol
Exact Mass363.01
IUPAC Name2-[1-(2-bromophenyl)ethyl-propylsulfamoyl]acetic acid
SMILESCCCN(C(C)c1ccccc1Br)S(=O)(=O)CC(=O)O
InChIInChI=1S/C13H18BrNO4S/c1-3-8-15(20(18,19)9-13(16)17)10(2)11-6-4-5-7-12(11)14/h4-7,10H,3,8-9H2,1-2H3,(H,16,17)
InChIKeyOWSDIVYQHWJTMS-UHFFFAOYSA-N
XLogP2.64
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.26
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-bromophenyl)ethyl-propylsulfamoyl]acetic acid?
The IUPAC name of 2-[1-(2-bromophenyl)ethyl-propylsulfamoyl]acetic acid (CID 60950385) is 2-[1-(2-bromophenyl)ethyl-propylsulfamoyl]acetic acid.
What is the SMILES notation for 2-[1-(2-bromophenyl)ethyl-propylsulfamoyl]acetic acid?
The canonical SMILES for 2-[1-(2-bromophenyl)ethyl-propylsulfamoyl]acetic acid is CCCN(C(C)c1ccccc1Br)S(=O)(=O)CC(=O)O.
What is the InChIKey of 2-[1-(2-bromophenyl)ethyl-propylsulfamoyl]acetic acid?
The InChIKey is OWSDIVYQHWJTMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO4S/c1-3-8-15(20(18,19)9-13(16)17)10(2)11-6-4-5-7-12(11)14/h4-7,10H,3,8-9H2,1-2H3,(H,16,17).
What are the key properties of 2-[1-(2-bromophenyl)ethyl-propylsulfamoyl]acetic acid?
2-[1-(2-bromophenyl)ethyl-propylsulfamoyl]acetic acid has a molecular weight of 364.26 g/mol, XLogP of 2.64, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-bromophenyl)ethyl-propylsulfamoyl]acetic acid is sourced from PubChem (CID 60950385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).