2-[[3-bromo-4-(dimethylsulfamoyl)benzoyl]-methylamino]propanoic acid

C13H17BrN2O5S — CID 119209286

IUPAC2-[[3-bromo-4-(dimethylsulfamoyl)benzoyl]-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)C(=O)c1ccc(S(=O)(=O)N(C)C)c(Br)c1
InChIInChI=1S/C13H17BrN2O5S/c1-8(13(18)19)16(4)12(17)9-5-6-11(10(14)7-9)22(20,21)15(2)3/h5-8H,1-4H3,(H,18,19)
InChIKeyVUGXREDDRALEPE-UHFFFAOYSA-N
MW393.26 g/mol
LogP1.24
Rot. Bonds5

About 2-[[3-bromo-4-(dimethylsulfamoyl)benzoyl]-methylamino]propanoic acid

2-[[3-bromo-4-(dimethylsulfamoyl)benzoyl]-methylamino]propanoic acid (PubChem CID 119209286) has the molecular formula C13H17BrN2O5S and a molecular weight of 393.26 g/mol. Its IUPAC name is 2-[[3-bromo-4-(dimethylsulfamoyl)benzoyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[[3-bromo-4-(dimethylsulfamoyl)benzoyl]-methylamino]propanoic acid
PubChem CID119209286
Molecular FormulaC13H17BrN2O5S
Molecular Weight393.26 g/mol
Exact Mass392.00
IUPAC Name2-[[3-bromo-4-(dimethylsulfamoyl)benzoyl]-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)C(=O)c1ccc(S(=O)(=O)N(C)C)c(Br)c1
InChIInChI=1S/C13H17BrN2O5S/c1-8(13(18)19)16(4)12(17)9-5-6-11(10(14)7-9)22(20,21)15(2)3/h5-8H,1-4H3,(H,18,19)
InChIKeyVUGXREDDRALEPE-UHFFFAOYSA-N
XLogP1.24
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.26
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-3-(dimethylsulfamoyl)-N-methyl-N-[(1S)-1-phenylethyl]benzamide
CID 26698316
2-[(2-bromo-4-fluorophenyl)sulfonyl-methylamino]propanoic acid
CID 55096582
2-[(3,4-dimethylbenzoyl)-methylamino]propanoic acid
CID 62628336
4-bromo-3-(dimethylsulfamoyl)-N,N-dimethylbenzamide
CID 43011499
3-bromo-4-(dimethylsulfamoyl)-N-[3-(methylamino)propyl]benzamide
CID 119434371
2-[(4-acetylbenzoyl)-methylamino]propanoic acid
CID 119208794
2-[(5-bromo-6-oxo-1H-pyridine-3-carbonyl)-methylamino]propanoic acid
CID 119208771
2-[[4-(difluoromethylsulfonyl)benzoyl]-methylamino]propanoic acid
CID 119359231
2-[2H-benzotriazole-5-carbonyl(methyl)amino]propanoic acid
CID 62626737
2-[(3-cyanobenzoyl)-methylamino]propanoic acid
CID 62626883
3-bromo-4-[2-cyanopropyl(methyl)sulfamoyl]benzoic acid
CID 60951075
3-(dimethylsulfamoyl)-4-methoxy-N-methyl-N-[(1R)-1-phenylethyl]benzamide
CID 51547725

Frequently Asked Questions

What is the IUPAC name of 2-[[3-bromo-4-(dimethylsulfamoyl)benzoyl]-methylamino]propanoic acid?
The IUPAC name of 2-[[3-bromo-4-(dimethylsulfamoyl)benzoyl]-methylamino]propanoic acid (CID 119209286) is 2-[[3-bromo-4-(dimethylsulfamoyl)benzoyl]-methylamino]propanoic acid.
What is the SMILES notation for 2-[[3-bromo-4-(dimethylsulfamoyl)benzoyl]-methylamino]propanoic acid?
The canonical SMILES for 2-[[3-bromo-4-(dimethylsulfamoyl)benzoyl]-methylamino]propanoic acid is CC(C(=O)O)N(C)C(=O)c1ccc(S(=O)(=O)N(C)C)c(Br)c1.
What is the InChIKey of 2-[[3-bromo-4-(dimethylsulfamoyl)benzoyl]-methylamino]propanoic acid?
The InChIKey is VUGXREDDRALEPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O5S/c1-8(13(18)19)16(4)12(17)9-5-6-11(10(14)7-9)22(20,21)15(2)3/h5-8H,1-4H3,(H,18,19).
What are the key properties of 2-[[3-bromo-4-(dimethylsulfamoyl)benzoyl]-methylamino]propanoic acid?
2-[[3-bromo-4-(dimethylsulfamoyl)benzoyl]-methylamino]propanoic acid has a molecular weight of 393.26 g/mol, XLogP of 1.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-bromo-4-(dimethylsulfamoyl)benzoyl]-methylamino]propanoic acid is sourced from PubChem (CID 119209286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).