2-bromo-5-[2-(diethylamino)ethylsulfonyl]benzoic acid

C13H18BrNO4S — CID 43140621

IUPAC2-bromo-5-[2-(diethylamino)ethylsulfonyl]benzoic acid
SMILESCCN(CC)CCS(=O)(=O)c1ccc(Br)c(C(=O)O)c1
InChIInChI=1S/C13H18BrNO4S/c1-3-15(4-2)7-8-20(18,19)10-5-6-12(14)11(9-10)13(16)17/h5-6,9H,3-4,7-8H2,1-2H3,(H,16,17)
InChIKeyVPMGQQYEDSKNMG-UHFFFAOYSA-N
MW364.26 g/mol
LogP2.26
Rot. Bonds7

About 2-bromo-5-[2-(diethylamino)ethylsulfonyl]benzoic acid

2-bromo-5-[2-(diethylamino)ethylsulfonyl]benzoic acid (PubChem CID 43140621) has the molecular formula C13H18BrNO4S and a molecular weight of 364.26 g/mol. Its IUPAC name is 2-bromo-5-[2-(diethylamino)ethylsulfonyl]benzoic acid.

Molecular Properties

Compound Name2-bromo-5-[2-(diethylamino)ethylsulfonyl]benzoic acid
PubChem CID43140621
Molecular FormulaC13H18BrNO4S
Molecular Weight364.26 g/mol
Exact Mass363.01
IUPAC Name2-bromo-5-[2-(diethylamino)ethylsulfonyl]benzoic acid
SMILESCCN(CC)CCS(=O)(=O)c1ccc(Br)c(C(=O)O)c1
InChIInChI=1S/C13H18BrNO4S/c1-3-15(4-2)7-8-20(18,19)10-5-6-12(14)11(9-10)13(16)17/h5-6,9H,3-4,7-8H2,1-2H3,(H,16,17)
InChIKeyVPMGQQYEDSKNMG-UHFFFAOYSA-N
XLogP2.26
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.26
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-5-(2-ethylsulfonylethylsulfonyl)benzoic acid
CID 43807983
2-bromo-5-butylsulfonylbenzoic acid
CID 43140614
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CID 113473596
2-bromo-5-[methyl(propyl)sulfamoyl]benzoic acid
CID 43271131
2-bromo-5-(3,3,3-trifluoropropylsulfonyl)benzoic acid
CID 64565907
2-bromo-5-(dipropylsulfamoyl)benzoic acid
CID 43216890
2-bromo-5-(dibutylsulfamoyl)benzoic acid
CID 20505984
2-bromo-5-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]sulfonylbenzoic acid
CID 43323158
4-[2-(diethylamino)ethylsulfonyl]-2-methylaniline
CID 81182264
5-[(2-amino-2-oxoethyl)-ethylsulfamoyl]-2-bromobenzoic acid
CID 103101599
2-bromo-5-[methyl(pentan-3-yl)sulfamoyl]benzoic acid
CID 43429131
5-(3-amino-2-methyl-3-oxopropyl)sulfonyl-2-bromobenzoic acid
CID 43312331

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[2-(diethylamino)ethylsulfonyl]benzoic acid?
The IUPAC name of 2-bromo-5-[2-(diethylamino)ethylsulfonyl]benzoic acid (CID 43140621) is 2-bromo-5-[2-(diethylamino)ethylsulfonyl]benzoic acid.
What is the SMILES notation for 2-bromo-5-[2-(diethylamino)ethylsulfonyl]benzoic acid?
The canonical SMILES for 2-bromo-5-[2-(diethylamino)ethylsulfonyl]benzoic acid is CCN(CC)CCS(=O)(=O)c1ccc(Br)c(C(=O)O)c1.
What is the InChIKey of 2-bromo-5-[2-(diethylamino)ethylsulfonyl]benzoic acid?
The InChIKey is VPMGQQYEDSKNMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO4S/c1-3-15(4-2)7-8-20(18,19)10-5-6-12(14)11(9-10)13(16)17/h5-6,9H,3-4,7-8H2,1-2H3,(H,16,17).
What are the key properties of 2-bromo-5-[2-(diethylamino)ethylsulfonyl]benzoic acid?
2-bromo-5-[2-(diethylamino)ethylsulfonyl]benzoic acid has a molecular weight of 364.26 g/mol, XLogP of 2.26, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[2-(diethylamino)ethylsulfonyl]benzoic acid is sourced from PubChem (CID 43140621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).