3-bromo-5-(1-methylsulfinylpropan-2-ylamino)benzoic acid

C11H14BrNO3S — CID 102823384

IUPAC3-bromo-5-(1-methylsulfinylpropan-2-ylamino)benzoic acid
SMILESCC(CS(C)=O)Nc1cc(Br)cc(C(=O)O)c1
InChIInChI=1S/C11H14BrNO3S/c1-7(6-17(2)16)13-10-4-8(11(14)15)3-9(12)5-10/h3-5,7,13H,6H2,1-2H3,(H,14,15)
InChIKeyMDZOAPYYRYZQNA-UHFFFAOYSA-N
MW320.21 g/mol
LogP2.33
Rot. Bonds5

About 3-bromo-5-(1-methylsulfinylpropan-2-ylamino)benzoic acid

3-bromo-5-(1-methylsulfinylpropan-2-ylamino)benzoic acid (PubChem CID 102823384) has the molecular formula C11H14BrNO3S and a molecular weight of 320.21 g/mol. Its IUPAC name is 3-bromo-5-(1-methylsulfinylpropan-2-ylamino)benzoic acid.

Molecular Properties

Compound Name3-bromo-5-(1-methylsulfinylpropan-2-ylamino)benzoic acid
PubChem CID102823384
Molecular FormulaC11H14BrNO3S
Molecular Weight320.21 g/mol
Exact Mass318.99
IUPAC Name3-bromo-5-(1-methylsulfinylpropan-2-ylamino)benzoic acid
SMILESCC(CS(C)=O)Nc1cc(Br)cc(C(=O)O)c1
InChIInChI=1S/C11H14BrNO3S/c1-7(6-17(2)16)13-10-4-8(11(14)15)3-9(12)5-10/h3-5,7,13H,6H2,1-2H3,(H,14,15)
InChIKeyMDZOAPYYRYZQNA-UHFFFAOYSA-N
XLogP2.33
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.21
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-5-(1-methylsulfanylpropan-2-ylamino)benzoic acid
CID 102823351
3-bromo-5-[1-(diethylamino)propan-2-ylamino]benzoic acid
CID 102822580
5-(butan-2-ylamino)benzene-1,3-dicarboxylic acid
CID 79694524
3-bromo-5-(hex-1-yn-3-ylamino)benzoic acid
CID 106232988
3-bromo-5-[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]benzoic acid
CID 102823310
3-bromo-5-[2-(3-methylbutoxy)ethylamino]benzoic acid
CID 102822610
5-(propan-2-ylamino)benzene-1,3-dicarboxylic acid
CID 23390748
3-bromo-5-(3,3-dimethylbutylamino)benzoic acid
CID 102823430
3-bromo-5-methylsulfinylbenzoic acid
CID 143859843
3-bromo-5-hydrazinylbenzoic acid;hydrochloride
CID 90375905
3-bromo-5-[2-[butan-2-yl(methyl)amino]ethylamino]benzoic acid
CID 114134304
3-bromo-5-(pentylamino)benzoic acid
CID 102822403

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(1-methylsulfinylpropan-2-ylamino)benzoic acid?
The IUPAC name of 3-bromo-5-(1-methylsulfinylpropan-2-ylamino)benzoic acid (CID 102823384) is 3-bromo-5-(1-methylsulfinylpropan-2-ylamino)benzoic acid.
What is the SMILES notation for 3-bromo-5-(1-methylsulfinylpropan-2-ylamino)benzoic acid?
The canonical SMILES for 3-bromo-5-(1-methylsulfinylpropan-2-ylamino)benzoic acid is CC(CS(C)=O)Nc1cc(Br)cc(C(=O)O)c1.
What is the InChIKey of 3-bromo-5-(1-methylsulfinylpropan-2-ylamino)benzoic acid?
The InChIKey is MDZOAPYYRYZQNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO3S/c1-7(6-17(2)16)13-10-4-8(11(14)15)3-9(12)5-10/h3-5,7,13H,6H2,1-2H3,(H,14,15).
What are the key properties of 3-bromo-5-(1-methylsulfinylpropan-2-ylamino)benzoic acid?
3-bromo-5-(1-methylsulfinylpropan-2-ylamino)benzoic acid has a molecular weight of 320.21 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(1-methylsulfinylpropan-2-ylamino)benzoic acid is sourced from PubChem (CID 102823384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).