2-bromo-6-(2-ethylsulfonylethylamino)benzoic acid

C11H14BrNO4S — CID 114112444

IUPAC2-bromo-6-(2-ethylsulfonylethylamino)benzoic acid
SMILESCCS(=O)(=O)CCNc1cccc(Br)c1C(=O)O
InChIInChI=1S/C11H14BrNO4S/c1-2-18(16,17)7-6-13-9-5-3-4-8(12)10(9)11(14)15/h3-5,13H,2,6-7H2,1H3,(H,14,15)
InChIKeyFGJBKLUNMNEFNW-UHFFFAOYSA-N
MW336.21 g/mol
LogP1.99
Rot. Bonds6

About 2-bromo-6-(2-ethylsulfonylethylamino)benzoic acid

2-bromo-6-(2-ethylsulfonylethylamino)benzoic acid (PubChem CID 114112444) has the molecular formula C11H14BrNO4S and a molecular weight of 336.21 g/mol. Its IUPAC name is 2-bromo-6-(2-ethylsulfonylethylamino)benzoic acid.

Molecular Properties

Compound Name2-bromo-6-(2-ethylsulfonylethylamino)benzoic acid
PubChem CID114112444
Molecular FormulaC11H14BrNO4S
Molecular Weight336.21 g/mol
Exact Mass334.98
IUPAC Name2-bromo-6-(2-ethylsulfonylethylamino)benzoic acid
SMILESCCS(=O)(=O)CCNc1cccc(Br)c1C(=O)O
InChIInChI=1S/C11H14BrNO4S/c1-2-18(16,17)7-6-13-9-5-3-4-8(12)10(9)11(14)15/h3-5,13H,2,6-7H2,1H3,(H,14,15)
InChIKeyFGJBKLUNMNEFNW-UHFFFAOYSA-N
XLogP1.99
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.21
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-6-[2-(methylsulfamoyl)ethylamino]benzoic acid
CID 106342787
2-bromo-6-(pentylamino)benzoic acid
CID 114887851
2-bromo-6-(2-methylsulfanylethylamino)benzoic acid
CID 114888252
2-bromo-6-(3-hydroxypentylamino)benzoic acid
CID 114888461
2-bromo-6-(7-methyloctylamino)benzoic acid
CID 107818190
2-bromo-6-(6-methylsulfanylhexylamino)benzoic acid
CID 114126407
2-bromo-6-(2-methylprop-2-enylamino)benzoic acid
CID 114888497
2-bromo-6-[3-(2-methoxyethoxy)propylamino]benzoic acid
CID 114098773
2-bromo-6-(methylamino)benzoic acid
CID 114887837
2-bromo-6-[(3-hydroxy-2,2-dimethylpropyl)amino]benzoic acid
CID 114888374
2-bromo-6-[(3-methyl-2-propan-2-ylbutyl)amino]benzoic acid
CID 102915374
2-bromo-6-[[2-(dimethylamino)-2-methylpropyl]amino]benzoic acid
CID 114888004

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-(2-ethylsulfonylethylamino)benzoic acid?
The IUPAC name of 2-bromo-6-(2-ethylsulfonylethylamino)benzoic acid (CID 114112444) is 2-bromo-6-(2-ethylsulfonylethylamino)benzoic acid.
What is the SMILES notation for 2-bromo-6-(2-ethylsulfonylethylamino)benzoic acid?
The canonical SMILES for 2-bromo-6-(2-ethylsulfonylethylamino)benzoic acid is CCS(=O)(=O)CCNc1cccc(Br)c1C(=O)O.
What is the InChIKey of 2-bromo-6-(2-ethylsulfonylethylamino)benzoic acid?
The InChIKey is FGJBKLUNMNEFNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO4S/c1-2-18(16,17)7-6-13-9-5-3-4-8(12)10(9)11(14)15/h3-5,13H,2,6-7H2,1H3,(H,14,15).
What are the key properties of 2-bromo-6-(2-ethylsulfonylethylamino)benzoic acid?
2-bromo-6-(2-ethylsulfonylethylamino)benzoic acid has a molecular weight of 336.21 g/mol, XLogP of 1.99, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-(2-ethylsulfonylethylamino)benzoic acid is sourced from PubChem (CID 114112444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).