4-bromo-2-[(1-methoxy-1-oxopropan-2-yl)sulfonylamino]benzoic acid

C11H12BrNO6S — CID 61458795

IUPAC4-bromo-2-[(1-methoxy-1-oxopropan-2-yl)sulfonylamino]benzoic acid
SMILESCOC(=O)C(C)S(=O)(=O)Nc1cc(Br)ccc1C(=O)O
InChIInChI=1S/C11H12BrNO6S/c1-6(11(16)19-2)20(17,18)13-9-5-7(12)3-4-8(9)10(14)15/h3-6,13H,1-2H3,(H,14,15)
InChIKeyAMIAWDUYXYYDEP-UHFFFAOYSA-N
MW366.19 g/mol
LogP1.45
Rot. Bonds5

About 4-bromo-2-[(1-methoxy-1-oxopropan-2-yl)sulfonylamino]benzoic acid

4-bromo-2-[(1-methoxy-1-oxopropan-2-yl)sulfonylamino]benzoic acid (PubChem CID 61458795) has the molecular formula C11H12BrNO6S and a molecular weight of 366.19 g/mol. Its IUPAC name is 4-bromo-2-[(1-methoxy-1-oxopropan-2-yl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name4-bromo-2-[(1-methoxy-1-oxopropan-2-yl)sulfonylamino]benzoic acid
PubChem CID61458795
Molecular FormulaC11H12BrNO6S
Molecular Weight366.19 g/mol
Exact Mass364.96
IUPAC Name4-bromo-2-[(1-methoxy-1-oxopropan-2-yl)sulfonylamino]benzoic acid
SMILESCOC(=O)C(C)S(=O)(=O)Nc1cc(Br)ccc1C(=O)O
InChIInChI=1S/C11H12BrNO6S/c1-6(11(16)19-2)20(17,18)13-9-5-7(12)3-4-8(9)10(14)15/h3-6,13H,1-2H3,(H,14,15)
InChIKeyAMIAWDUYXYYDEP-UHFFFAOYSA-N
XLogP1.45
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.19
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-bromo-2-[(1-methoxy-1-oxopropan-2-yl)sulfonylamino]benzoic acid
CID 62072595
2-[(5-bromo-2-methoxyphenyl)sulfamoyl]propanoic acid
CID 54968220
4-bromo-2-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]benzoic acid
CID 106465739
4-bromo-2-(methylamino)benzoic acid
CID 13384102
2-(2-aminopropylamino)-4-bromobenzoic acid
CID 70654767
4-bromo-2-(propylsulfamoylamino)benzoic acid
CID 114805702
4-bromo-2-(3-methylpentan-2-ylamino)benzoic acid
CID 114907304
methyl 2-[(4-amino-2-methylphenyl)sulfamoyl]propanoate
CID 54951259
4-bromo-2-[(2,5-dichlorothiophen-3-yl)sulfonylamino]benzoic acid
CID 63405367
4-bromo-2-[[2-methoxyethyl(propan-2-yl)carbamoyl]amino]benzoic acid
CID 82939588
4-bromo-2-(but-3-en-2-ylamino)benzoic acid
CID 114907517
methyl 2-[(3-bromo-4-iodophenyl)sulfamoyl]propanoate
CID 114262200

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(1-methoxy-1-oxopropan-2-yl)sulfonylamino]benzoic acid?
The IUPAC name of 4-bromo-2-[(1-methoxy-1-oxopropan-2-yl)sulfonylamino]benzoic acid (CID 61458795) is 4-bromo-2-[(1-methoxy-1-oxopropan-2-yl)sulfonylamino]benzoic acid.
What is the SMILES notation for 4-bromo-2-[(1-methoxy-1-oxopropan-2-yl)sulfonylamino]benzoic acid?
The canonical SMILES for 4-bromo-2-[(1-methoxy-1-oxopropan-2-yl)sulfonylamino]benzoic acid is COC(=O)C(C)S(=O)(=O)Nc1cc(Br)ccc1C(=O)O.
What is the InChIKey of 4-bromo-2-[(1-methoxy-1-oxopropan-2-yl)sulfonylamino]benzoic acid?
The InChIKey is AMIAWDUYXYYDEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO6S/c1-6(11(16)19-2)20(17,18)13-9-5-7(12)3-4-8(9)10(14)15/h3-6,13H,1-2H3,(H,14,15).
What are the key properties of 4-bromo-2-[(1-methoxy-1-oxopropan-2-yl)sulfonylamino]benzoic acid?
4-bromo-2-[(1-methoxy-1-oxopropan-2-yl)sulfonylamino]benzoic acid has a molecular weight of 366.19 g/mol, XLogP of 1.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(1-methoxy-1-oxopropan-2-yl)sulfonylamino]benzoic acid is sourced from PubChem (CID 61458795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).