3-bromo-4-(1-methylsulfonylpropan-2-ylamino)benzoic acid

C11H14BrNO4S — CID 82800377

IUPAC3-bromo-4-(1-methylsulfonylpropan-2-ylamino)benzoic acid
SMILESCC(CS(C)(=O)=O)Nc1ccc(C(=O)O)cc1Br
InChIInChI=1S/C11H14BrNO4S/c1-7(6-18(2,16)17)13-10-4-3-8(11(14)15)5-9(10)12/h3-5,7,13H,6H2,1-2H3,(H,14,15)
InChIKeyNXSWLUKUPJFTNH-UHFFFAOYSA-N
MW336.21 g/mol
LogP1.99
Rot. Bonds5

About 3-bromo-4-(1-methylsulfonylpropan-2-ylamino)benzoic acid

3-bromo-4-(1-methylsulfonylpropan-2-ylamino)benzoic acid (PubChem CID 82800377) has the molecular formula C11H14BrNO4S and a molecular weight of 336.21 g/mol. Its IUPAC name is 3-bromo-4-(1-methylsulfonylpropan-2-ylamino)benzoic acid.

Molecular Properties

Compound Name3-bromo-4-(1-methylsulfonylpropan-2-ylamino)benzoic acid
PubChem CID82800377
Molecular FormulaC11H14BrNO4S
Molecular Weight336.21 g/mol
Exact Mass334.98
IUPAC Name3-bromo-4-(1-methylsulfonylpropan-2-ylamino)benzoic acid
SMILESCC(CS(C)(=O)=O)Nc1ccc(C(=O)O)cc1Br
InChIInChI=1S/C11H14BrNO4S/c1-7(6-18(2,16)17)13-10-4-3-8(11(14)15)5-9(10)12/h3-5,7,13H,6H2,1-2H3,(H,14,15)
InChIKeyNXSWLUKUPJFTNH-UHFFFAOYSA-N
XLogP1.99
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
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

3-methyl-4-(1-methylsulfonylpropan-2-ylamino)benzoic acid
CID 64629137
3-chloro-4-(1-methylsulfonylpropan-2-ylamino)benzoic acid
CID 64642114
3-bromo-4-(heptan-2-ylamino)benzoic acid
CID 82800896
3-bromo-4-(5-hydroxypentan-2-ylamino)benzoic acid
CID 82801637
3-bromo-4-(3-methylsulfonylpropylamino)benzoic acid
CID 82800889
ethyl 3-bromo-4-(butan-2-ylamino)benzoate
CID 43684340
3-bromo-4-[1-(4-bromophenyl)ethylamino]benzoic acid
CID 82801715
3-bromo-4-[2-(methanesulfonamido)ethylamino]benzoic acid
CID 82801190
N,3-dimethyl-4-(1-methylsulfonylpropan-2-ylamino)benzamide
CID 64630962
4-bromo-2-methyl-N-(1-methylsulfonylpropan-2-yl)aniline
CID 64629495
3-bromo-4-[1-(2-methylphenyl)ethylamino]benzoic acid
CID 82800677
3-bromo-4-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]benzoic acid
CID 79845706

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(1-methylsulfonylpropan-2-ylamino)benzoic acid?
The IUPAC name of 3-bromo-4-(1-methylsulfonylpropan-2-ylamino)benzoic acid (CID 82800377) is 3-bromo-4-(1-methylsulfonylpropan-2-ylamino)benzoic acid.
What is the SMILES notation for 3-bromo-4-(1-methylsulfonylpropan-2-ylamino)benzoic acid?
The canonical SMILES for 3-bromo-4-(1-methylsulfonylpropan-2-ylamino)benzoic acid is CC(CS(C)(=O)=O)Nc1ccc(C(=O)O)cc1Br.
What is the InChIKey of 3-bromo-4-(1-methylsulfonylpropan-2-ylamino)benzoic acid?
The InChIKey is NXSWLUKUPJFTNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO4S/c1-7(6-18(2,16)17)13-10-4-3-8(11(14)15)5-9(10)12/h3-5,7,13H,6H2,1-2H3,(H,14,15).
What are the key properties of 3-bromo-4-(1-methylsulfonylpropan-2-ylamino)benzoic acid?
3-bromo-4-(1-methylsulfonylpropan-2-ylamino)benzoic acid has a molecular weight of 336.21 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(1-methylsulfonylpropan-2-ylamino)benzoic acid is sourced from PubChem (CID 82800377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).