4-bromo-3-(ethylsulfonylamino)benzoic acid

C9H10BrNO4S — CID 104935785

IUPAC4-bromo-3-(ethylsulfonylamino)benzoic acid
SMILESCCS(=O)(=O)Nc1cc(C(=O)O)ccc1Br
InChIInChI=1S/C9H10BrNO4S/c1-2-16(14,15)11-8-5-6(9(12)13)3-4-7(8)10/h3-5,11H,2H2,1H3,(H,12,13)
InChIKeyYYWBIWIBQVHVLZ-UHFFFAOYSA-N
MW308.15 g/mol
LogP1.91
Rot. Bonds4

About 4-bromo-3-(ethylsulfonylamino)benzoic acid

4-bromo-3-(ethylsulfonylamino)benzoic acid (PubChem CID 104935785) has the molecular formula C9H10BrNO4S and a molecular weight of 308.15 g/mol. Its IUPAC name is 4-bromo-3-(ethylsulfonylamino)benzoic acid.

Molecular Properties

Compound Name4-bromo-3-(ethylsulfonylamino)benzoic acid
PubChem CID104935785
Molecular FormulaC9H10BrNO4S
Molecular Weight308.15 g/mol
Exact Mass306.95
IUPAC Name4-bromo-3-(ethylsulfonylamino)benzoic acid
SMILESCCS(=O)(=O)Nc1cc(C(=O)O)ccc1Br
InChIInChI=1S/C9H10BrNO4S/c1-2-16(14,15)11-8-5-6(9(12)13)3-4-7(8)10/h3-5,11H,2H2,1H3,(H,12,13)
InChIKeyYYWBIWIBQVHVLZ-UHFFFAOYSA-N
XLogP1.91
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.15
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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4-bromo-3-(2-propylpentanoylamino)benzoic acid
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3-(carboxymethylsulfonylamino)-4-methylbenzoic acid
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4-bromo-3-[(5-chlorothiophen-2-yl)sulfonylamino]benzoic acid
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3-[[(2R)-2-aminopentanoyl]amino]-4-bromobenzoic acid
CID 114003951
4-bromo-3-[[4-[(2-bromo-5-carboxyphenyl)carbamoyl]benzoyl]amino]benzoic acid
CID 102504163
4-bromo-3-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]benzoic acid
CID 104935776
ethyl 3-bromo-4-(ethylsulfonylamino)benzoate
CID 43624445
4-bromo-3-(pentan-3-ylcarbamoylamino)benzoic acid
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4-bromo-3-(butan-2-ylcarbamoylamino)benzoic acid
CID 107813901

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(ethylsulfonylamino)benzoic acid?
The IUPAC name of 4-bromo-3-(ethylsulfonylamino)benzoic acid (CID 104935785) is 4-bromo-3-(ethylsulfonylamino)benzoic acid.
What is the SMILES notation for 4-bromo-3-(ethylsulfonylamino)benzoic acid?
The canonical SMILES for 4-bromo-3-(ethylsulfonylamino)benzoic acid is CCS(=O)(=O)Nc1cc(C(=O)O)ccc1Br.
What is the InChIKey of 4-bromo-3-(ethylsulfonylamino)benzoic acid?
The InChIKey is YYWBIWIBQVHVLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNO4S/c1-2-16(14,15)11-8-5-6(9(12)13)3-4-7(8)10/h3-5,11H,2H2,1H3,(H,12,13).
What are the key properties of 4-bromo-3-(ethylsulfonylamino)benzoic acid?
4-bromo-3-(ethylsulfonylamino)benzoic acid has a molecular weight of 308.15 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(ethylsulfonylamino)benzoic acid is sourced from PubChem (CID 104935785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).