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

C11H12BrNO5S — CID 104517555

IUPAC5-bromo-2-(2-methylsulfonylpropanoylamino)benzoic acid
SMILESCC(C(=O)Nc1ccc(Br)cc1C(=O)O)S(C)(=O)=O
InChIInChI=1S/C11H12BrNO5S/c1-6(19(2,17)18)10(14)13-9-4-3-7(12)5-8(9)11(15)16/h3-6H,1-2H3,(H,13,14)(H,15,16)
InChIKeyXDSWFRCRGDDVJT-UHFFFAOYSA-N
MW350.19 g/mol
LogP1.52
Rot. Bonds4

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

5-bromo-2-(2-methylsulfonylpropanoylamino)benzoic acid (PubChem CID 104517555) has the molecular formula C11H12BrNO5S and a molecular weight of 350.19 g/mol. Its IUPAC name is 5-bromo-2-(2-methylsulfonylpropanoylamino)benzoic acid.

Molecular Properties

Compound Name5-bromo-2-(2-methylsulfonylpropanoylamino)benzoic acid
PubChem CID104517555
Molecular FormulaC11H12BrNO5S
Molecular Weight350.19 g/mol
Exact Mass348.96
IUPAC Name5-bromo-2-(2-methylsulfonylpropanoylamino)benzoic acid
SMILESCC(C(=O)Nc1ccc(Br)cc1C(=O)O)S(C)(=O)=O
InChIInChI=1S/C11H12BrNO5S/c1-6(19(2,17)18)10(14)13-9-4-3-7(12)5-8(9)11(15)16/h3-6H,1-2H3,(H,13,14)(H,15,16)
InChIKeyXDSWFRCRGDDVJT-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

2-[(3-amino-2-methylbutanoyl)amino]-5-bromobenzoic acid
CID 113416305
5-bromo-2-[[ethyl(propan-2-yl)carbamoyl]amino]benzoic acid
CID 62072477
5-bromo-2-[[2-methylpropyl(propan-2-yl)carbamoyl]amino]benzoic acid
CID 62073341
5-bromo-2-[(1-methoxy-1-oxopropan-2-yl)sulfonylamino]benzoic acid
CID 62072595
5-bromo-2-(carbamoylamino)benzoic acid
CID 54593537
5-bromo-2-[[butan-2-yl(ethyl)carbamoyl]amino]benzoic acid
CID 62072988
5-bromo-2-(3-methylbutan-2-ylamino)benzoic acid
CID 114895417
5-bromo-2-[(4-propan-2-ylbenzoyl)amino]benzoic acid
CID 45434078
5-bromo-2-[[cyclopropylmethyl(propan-2-yl)carbamoyl]amino]benzoic acid
CID 62073503
3-bromo-5-(2-methylsulfonylpropanoylamino)benzoic acid
CID 113421883
2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-5-bromobenzoic acid
CID 104908326
5-bromo-2-(dimethylsulfamoylamino)benzoic acid
CID 55031300

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(2-methylsulfonylpropanoylamino)benzoic acid?
The IUPAC name of 5-bromo-2-(2-methylsulfonylpropanoylamino)benzoic acid (CID 104517555) is 5-bromo-2-(2-methylsulfonylpropanoylamino)benzoic acid.
What is the SMILES notation for 5-bromo-2-(2-methylsulfonylpropanoylamino)benzoic acid?
The canonical SMILES for 5-bromo-2-(2-methylsulfonylpropanoylamino)benzoic acid is CC(C(=O)Nc1ccc(Br)cc1C(=O)O)S(C)(=O)=O.
What is the InChIKey of 5-bromo-2-(2-methylsulfonylpropanoylamino)benzoic acid?
The InChIKey is XDSWFRCRGDDVJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO5S/c1-6(19(2,17)18)10(14)13-9-4-3-7(12)5-8(9)11(15)16/h3-6H,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 5-bromo-2-(2-methylsulfonylpropanoylamino)benzoic acid?
5-bromo-2-(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 5-bromo-2-(2-methylsulfonylpropanoylamino)benzoic acid is sourced from PubChem (CID 104517555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).