2-[(2-bromo-4-fluorophenyl)sulfonyl-[2-(dimethylamino)ethyl]amino]acetic acid

C12H16BrFN2O4S — CID 103862497

IUPAC2-[(2-bromo-4-fluorophenyl)sulfonyl-[2-(dimethylamino)ethyl]amino]acetic acid
SMILESCN(C)CCN(CC(=O)O)S(=O)(=O)c1ccc(F)cc1Br
InChIInChI=1S/C12H16BrFN2O4S/c1-15(2)5-6-16(8-12(17)18)21(19,20)11-4-3-9(14)7-10(11)13/h3-4,7H,5-6,8H2,1-2H3,(H,17,18)
InChIKeyUZRDWXWWUQUGLH-UHFFFAOYSA-N
MW383.24 g/mol
LogP1.23
Rot. Bonds7

About 2-[(2-bromo-4-fluorophenyl)sulfonyl-[2-(dimethylamino)ethyl]amino]acetic acid

2-[(2-bromo-4-fluorophenyl)sulfonyl-[2-(dimethylamino)ethyl]amino]acetic acid (PubChem CID 103862497) has the molecular formula C12H16BrFN2O4S and a molecular weight of 383.24 g/mol. Its IUPAC name is 2-[(2-bromo-4-fluorophenyl)sulfonyl-[2-(dimethylamino)ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[(2-bromo-4-fluorophenyl)sulfonyl-[2-(dimethylamino)ethyl]amino]acetic acid
PubChem CID103862497
Molecular FormulaC12H16BrFN2O4S
Molecular Weight383.24 g/mol
Exact Mass382.00
IUPAC Name2-[(2-bromo-4-fluorophenyl)sulfonyl-[2-(dimethylamino)ethyl]amino]acetic acid
SMILESCN(C)CCN(CC(=O)O)S(=O)(=O)c1ccc(F)cc1Br
InChIInChI=1S/C12H16BrFN2O4S/c1-15(2)5-6-16(8-12(17)18)21(19,20)11-4-3-9(14)7-10(11)13/h3-4,7H,5-6,8H2,1-2H3,(H,17,18)
InChIKeyUZRDWXWWUQUGLH-UHFFFAOYSA-N
XLogP1.23
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.24
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-N-[2-(dimethylamino)ethyl]-4-fluoro-N-(2-methylpropyl)benzenesulfonamide
CID 61059512
2-bromo-N-ethyl-4-fluoro-N-(3-hydroxypropyl)benzenesulfonamide
CID 115755345
methyl 2-[(2-bromo-4-fluorophenyl)sulfonyl-ethylamino]acetate
CID 61384576
2-[(2-bromo-4-fluorophenyl)sulfonyl-methylamino]propanoic acid
CID 55096582
2-[(2-bromo-4-fluorophenyl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid
CID 107425936
2-[(2-chloro-4-fluorophenyl)sulfonyl-ethylamino]acetic acid
CID 54900227
N-(3-aminopropyl)-2-bromo-4-fluoro-N-methylbenzenesulfonamide
CID 115318995
2-[(4-fluoro-2-methylphenyl)sulfonyl-(2-methylpropyl)amino]acetic acid
CID 62033701
2-[(2-bromo-4-fluorophenyl)sulfonyl-(2-cyclohexylethyl)amino]acetamide
CID 86879612
2-bromo-N-(2-ethoxyethyl)-4-fluoro-N-methylbenzenesulfonamide
CID 81062736
2-[ethyl-(4-fluoro-2-nitrophenyl)sulfonylamino]acetic acid
CID 61012263
2-bromo-N-[2-(dimethylamino)ethyl]-4-hydroxy-N-methylbenzenesulfonamide
CID 21404251

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-4-fluorophenyl)sulfonyl-[2-(dimethylamino)ethyl]amino]acetic acid?
The IUPAC name of 2-[(2-bromo-4-fluorophenyl)sulfonyl-[2-(dimethylamino)ethyl]amino]acetic acid (CID 103862497) is 2-[(2-bromo-4-fluorophenyl)sulfonyl-[2-(dimethylamino)ethyl]amino]acetic acid.
What is the SMILES notation for 2-[(2-bromo-4-fluorophenyl)sulfonyl-[2-(dimethylamino)ethyl]amino]acetic acid?
The canonical SMILES for 2-[(2-bromo-4-fluorophenyl)sulfonyl-[2-(dimethylamino)ethyl]amino]acetic acid is CN(C)CCN(CC(=O)O)S(=O)(=O)c1ccc(F)cc1Br.
What is the InChIKey of 2-[(2-bromo-4-fluorophenyl)sulfonyl-[2-(dimethylamino)ethyl]amino]acetic acid?
The InChIKey is UZRDWXWWUQUGLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrFN2O4S/c1-15(2)5-6-16(8-12(17)18)21(19,20)11-4-3-9(14)7-10(11)13/h3-4,7H,5-6,8H2,1-2H3,(H,17,18).
What are the key properties of 2-[(2-bromo-4-fluorophenyl)sulfonyl-[2-(dimethylamino)ethyl]amino]acetic acid?
2-[(2-bromo-4-fluorophenyl)sulfonyl-[2-(dimethylamino)ethyl]amino]acetic acid has a molecular weight of 383.24 g/mol, XLogP of 1.23, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-4-fluorophenyl)sulfonyl-[2-(dimethylamino)ethyl]amino]acetic acid is sourced from PubChem (CID 103862497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).