3-bromo-5-(2-methylsulfonylpropanoylamino)benzoic acid

C11H12BrNO5S — CID 113421883

IUPAC3-bromo-5-(2-methylsulfonylpropanoylamino)benzoic acid
SMILESCC(C(=O)Nc1cc(Br)cc(C(=O)O)c1)S(C)(=O)=O
InChIInChI=1S/C11H12BrNO5S/c1-6(19(2,17)18)10(14)13-9-4-7(11(15)16)3-8(12)5-9/h3-6H,1-2H3,(H,13,14)(H,15,16)
InChIKeyBUQACWBMXMUZSB-UHFFFAOYSA-N
MW350.19 g/mol
LogP1.52
Rot. Bonds4

About 3-bromo-5-(2-methylsulfonylpropanoylamino)benzoic acid

3-bromo-5-(2-methylsulfonylpropanoylamino)benzoic acid (PubChem CID 113421883) has the molecular formula C11H12BrNO5S and a molecular weight of 350.19 g/mol. Its IUPAC name is 3-bromo-5-(2-methylsulfonylpropanoylamino)benzoic acid.

Molecular Properties

Compound Name3-bromo-5-(2-methylsulfonylpropanoylamino)benzoic acid
PubChem CID113421883
Molecular FormulaC11H12BrNO5S
Molecular Weight350.19 g/mol
Exact Mass348.96
IUPAC Name3-bromo-5-(2-methylsulfonylpropanoylamino)benzoic acid
SMILESCC(C(=O)Nc1cc(Br)cc(C(=O)O)c1)S(C)(=O)=O
InChIInChI=1S/C11H12BrNO5S/c1-6(19(2,17)18)10(14)13-9-4-7(11(15)16)3-8(12)5-9/h3-6H,1-2H3,(H,13,14)(H,15,16)
InChIKeyBUQACWBMXMUZSB-UHFFFAOYSA-N
XLogP1.52
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.19
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-5-(2-methylsulfonylpropanoylamino)benzoic acid
CID 112700778
3-[2-(azetidin-3-yl)propanoylamino]-5-bromobenzoic acid
CID 116678580
N-(4-bromo-2,6-dimethylphenyl)-2-methylsulfonylpropanamide
CID 112690775
3-bromo-5-[(3,5-dibromobenzoyl)amino]benzoic acid
CID 107971617
5-bromo-2-(2-methylsulfonylpropanoylamino)benzoic acid
CID 104517555
3-bromo-5-(1,2,2-tricyanoethenylamino)benzoic acid
CID 168606279
3-bromo-5-(ethylsulfamoylamino)benzoic acid
CID 114806789
3-(2-methoxypropanoylamino)-5-methylsulfonylbenzoic acid
CID 119257754
methyl 3-(2-methylsulfonylpropanoylamino)benzoate
CID 113223100
3-bromo-5-[3-(methanesulfonamido)propylamino]benzoic acid
CID 106342763
3-bromo-5-(1-methylsulfanylpropan-2-ylamino)benzoic acid
CID 102823351
3-bromo-5-hydrazinylbenzoic acid;hydrochloride
CID 90375905

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(2-methylsulfonylpropanoylamino)benzoic acid?
The IUPAC name of 3-bromo-5-(2-methylsulfonylpropanoylamino)benzoic acid (CID 113421883) is 3-bromo-5-(2-methylsulfonylpropanoylamino)benzoic acid.
What is the SMILES notation for 3-bromo-5-(2-methylsulfonylpropanoylamino)benzoic acid?
The canonical SMILES for 3-bromo-5-(2-methylsulfonylpropanoylamino)benzoic acid is CC(C(=O)Nc1cc(Br)cc(C(=O)O)c1)S(C)(=O)=O.
What is the InChIKey of 3-bromo-5-(2-methylsulfonylpropanoylamino)benzoic acid?
The InChIKey is BUQACWBMXMUZSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO5S/c1-6(19(2,17)18)10(14)13-9-4-7(11(15)16)3-8(12)5-9/h3-6H,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 3-bromo-5-(2-methylsulfonylpropanoylamino)benzoic acid?
3-bromo-5-(2-methylsulfonylpropanoylamino)benzoic acid has a molecular weight of 350.19 g/mol, XLogP of 1.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(2-methylsulfonylpropanoylamino)benzoic acid is sourced from PubChem (CID 113421883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).