2-[(4-bromo-2,6-dichlorophenyl)sulfonyl-ethylamino]-2-methylpropanoic acid

C12H14BrCl2NO4S — CID 62817485

IUPAC2-[(4-bromo-2,6-dichlorophenyl)sulfonyl-ethylamino]-2-methylpropanoic acid
SMILESCCN(C(C)(C)C(=O)O)S(=O)(=O)c1c(Cl)cc(Br)cc1Cl
InChIInChI=1S/C12H14BrCl2NO4S/c1-4-16(12(2,3)11(17)18)21(19,20)10-8(14)5-7(13)6-9(10)15/h5-6H,4H2,1-3H3,(H,17,18)
InChIKeyOXTBWMKDUNFEJT-UHFFFAOYSA-N
MW419.12 g/mol
LogP3.63
Rot. Bonds5

About 2-[(4-bromo-2,6-dichlorophenyl)sulfonyl-ethylamino]-2-methylpropanoic acid

2-[(4-bromo-2,6-dichlorophenyl)sulfonyl-ethylamino]-2-methylpropanoic acid (PubChem CID 62817485) has the molecular formula C12H14BrCl2NO4S and a molecular weight of 419.12 g/mol. Its IUPAC name is 2-[(4-bromo-2,6-dichlorophenyl)sulfonyl-ethylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(4-bromo-2,6-dichlorophenyl)sulfonyl-ethylamino]-2-methylpropanoic acid
PubChem CID62817485
Molecular FormulaC12H14BrCl2NO4S
Molecular Weight419.12 g/mol
Exact Mass416.92
IUPAC Name2-[(4-bromo-2,6-dichlorophenyl)sulfonyl-ethylamino]-2-methylpropanoic acid
SMILESCCN(C(C)(C)C(=O)O)S(=O)(=O)c1c(Cl)cc(Br)cc1Cl
InChIInChI=1S/C12H14BrCl2NO4S/c1-4-16(12(2,3)11(17)18)21(19,20)10-8(14)5-7(13)6-9(10)15/h5-6H,4H2,1-3H3,(H,17,18)
InChIKeyOXTBWMKDUNFEJT-UHFFFAOYSA-N
XLogP3.63
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.12
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(5-bromo-2-methylphenyl)sulfonyl-ethylamino]-2-methylpropanoic acid
CID 62817848
2-[(5-bromo-3-pyridinyl)sulfonyl-ethylamino]-2-methylpropanoic acid
CID 62818897
2-[(4-bromo-2-fluorophenyl)sulfonyl-ethylamino]-2-methylpropanoic acid
CID 116527347
2-[(4-chloro-1-methylpyrazol-5-yl)sulfonyl-ethylamino]-2-methylpropanoic acid
CID 114172317
2-[benzenesulfonyl(ethyl)amino]-2-methylpropanoic acid
CID 62818367
4-bromo-2,6-dichloro-N-(1-hydroxy-2-methylpropan-2-yl)-N-methylbenzenesulfonamide
CID 115902770
2-[(4-bromo-2,6-dichlorophenyl)sulfonylamino]-2-methylbutanoic acid
CID 79793309
4-bromo-2,6-dichloro-N-ethyl-N-phenylbenzenesulfonamide
CID 60639715
4-bromo-2,6-dichloro-N,N-dipropylbenzenesulfonamide
CID 60639771
2-[ethyl-(4-propan-2-ylphenyl)sulfonylamino]-2-methylpropanoic acid
CID 62817138
2-[(2-chloro-3-pyridinyl)sulfonyl-ethylamino]-2-methylpropanoic acid
CID 62817489
2-[tert-butyl-(2,4,6-trichlorophenyl)sulfonylamino]acetic acid
CID 79262274

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2,6-dichlorophenyl)sulfonyl-ethylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[(4-bromo-2,6-dichlorophenyl)sulfonyl-ethylamino]-2-methylpropanoic acid (CID 62817485) is 2-[(4-bromo-2,6-dichlorophenyl)sulfonyl-ethylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(4-bromo-2,6-dichlorophenyl)sulfonyl-ethylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[(4-bromo-2,6-dichlorophenyl)sulfonyl-ethylamino]-2-methylpropanoic acid is CCN(C(C)(C)C(=O)O)S(=O)(=O)c1c(Cl)cc(Br)cc1Cl.
What is the InChIKey of 2-[(4-bromo-2,6-dichlorophenyl)sulfonyl-ethylamino]-2-methylpropanoic acid?
The InChIKey is OXTBWMKDUNFEJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrCl2NO4S/c1-4-16(12(2,3)11(17)18)21(19,20)10-8(14)5-7(13)6-9(10)15/h5-6H,4H2,1-3H3,(H,17,18).
What are the key properties of 2-[(4-bromo-2,6-dichlorophenyl)sulfonyl-ethylamino]-2-methylpropanoic acid?
2-[(4-bromo-2,6-dichlorophenyl)sulfonyl-ethylamino]-2-methylpropanoic acid has a molecular weight of 419.12 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2,6-dichlorophenyl)sulfonyl-ethylamino]-2-methylpropanoic acid is sourced from PubChem (CID 62817485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).