2-[(2-bromophenyl)methyl-methylsulfamoyl]propanoic acid

C11H14BrNO4S — CID 54947387

IUPAC2-[(2-bromophenyl)methyl-methylsulfamoyl]propanoic acid
SMILESCC(C(=O)O)S(=O)(=O)N(C)Cc1ccccc1Br
InChIInChI=1S/C11H14BrNO4S/c1-8(11(14)15)18(16,17)13(2)7-9-5-3-4-6-10(9)12/h3-6,8H,7H2,1-2H3,(H,14,15)
InChIKeyQVWRNMDSFRAEMQ-UHFFFAOYSA-N
MW336.21 g/mol
LogP1.68
Rot. Bonds5

About 2-[(2-bromophenyl)methyl-methylsulfamoyl]propanoic acid

2-[(2-bromophenyl)methyl-methylsulfamoyl]propanoic acid (PubChem CID 54947387) has the molecular formula C11H14BrNO4S and a molecular weight of 336.21 g/mol. Its IUPAC name is 2-[(2-bromophenyl)methyl-methylsulfamoyl]propanoic acid.

Molecular Properties

Compound Name2-[(2-bromophenyl)methyl-methylsulfamoyl]propanoic acid
PubChem CID54947387
Molecular FormulaC11H14BrNO4S
Molecular Weight336.21 g/mol
Exact Mass334.98
IUPAC Name2-[(2-bromophenyl)methyl-methylsulfamoyl]propanoic acid
SMILESCC(C(=O)O)S(=O)(=O)N(C)Cc1ccccc1Br
InChIInChI=1S/C11H14BrNO4S/c1-8(11(14)15)18(16,17)13(2)7-9-5-3-4-6-10(9)12/h3-6,8H,7H2,1-2H3,(H,14,15)
InChIKeyQVWRNMDSFRAEMQ-UHFFFAOYSA-N
XLogP1.68
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.21
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl 2-[(2-bromophenyl)methyl]-6-butyl-1,1-dioxo-1,2,6-thiadiazocane-4-carboxylate
CID 44602025
1-[(2-Bromophenyl)methyl]-4-propylsulfonylpiperazine;oxalic acid
CID 2901091
2-[(3-Fluorophenyl)methyl-methylsulfamoyl]acetic acid
CID 28802063
3-[(3-Fluorophenyl)methyl-methylsulfamoyl]propanoic acid
CID 28802289
2-[(2-Fluorophenyl)methyl-methylsulfamoyl]acetic acid
CID 43578510
3-[(2-Fluorophenyl)methyl-methylsulfamoyl]propanoic acid
CID 43578512
2-[(4-Fluorophenyl)methyl-methylsulfamoyl]acetic acid
CID 43578515
3-[(4-Fluorophenyl)methyl-methylsulfamoyl]propanoic acid
CID 43578517
4-[(2-Bromo-5-fluorophenyl)methylsulfamoyl]butanoic acid
CID 54902465
2-[(3-Fluorophenyl)methyl-methylsulfamoyl]propanoic acid
CID 54947169
2-[(5-Bromo-2-fluorophenyl)methylsulfamoyl]propanoic acid
CID 54947340
2-[(2-Bromo-5-fluorophenyl)methylsulfamoyl]propanoic acid
CID 54947760

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromophenyl)methyl-methylsulfamoyl]propanoic acid?
The IUPAC name of 2-[(2-bromophenyl)methyl-methylsulfamoyl]propanoic acid (CID 54947387) is 2-[(2-bromophenyl)methyl-methylsulfamoyl]propanoic acid.
What is the SMILES notation for 2-[(2-bromophenyl)methyl-methylsulfamoyl]propanoic acid?
The canonical SMILES for 2-[(2-bromophenyl)methyl-methylsulfamoyl]propanoic acid is CC(C(=O)O)S(=O)(=O)N(C)Cc1ccccc1Br.
What is the InChIKey of 2-[(2-bromophenyl)methyl-methylsulfamoyl]propanoic acid?
The InChIKey is QVWRNMDSFRAEMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO4S/c1-8(11(14)15)18(16,17)13(2)7-9-5-3-4-6-10(9)12/h3-6,8H,7H2,1-2H3,(H,14,15).
What are the key properties of 2-[(2-bromophenyl)methyl-methylsulfamoyl]propanoic acid?
2-[(2-bromophenyl)methyl-methylsulfamoyl]propanoic acid has a molecular weight of 336.21 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromophenyl)methyl-methylsulfamoyl]propanoic acid is sourced from PubChem (CID 54947387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).