2-[2-(4-bromoanilino)-2-oxoethyl]sulfonylacetic acid

C10H10BrNO5S — CID 24695260

IUPAC2-[2-(4-bromoanilino)-2-oxoethyl]sulfonylacetic acid
SMILESO=C(O)CS(=O)(=O)CC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C10H10BrNO5S/c11-7-1-3-8(4-2-7)12-9(13)5-18(16,17)6-10(14)15/h1-4H,5-6H2,(H,12,13)(H,14,15)
InChIKeyJBLIKURYQRWSLK-UHFFFAOYSA-N
MW336.16 g/mol
LogP0.89
Rot. Bonds5

About 2-[2-(4-bromoanilino)-2-oxoethyl]sulfonylacetic acid

2-[2-(4-bromoanilino)-2-oxoethyl]sulfonylacetic acid (PubChem CID 24695260) has the molecular formula C10H10BrNO5S and a molecular weight of 336.16 g/mol. Its IUPAC name is 2-[2-(4-bromoanilino)-2-oxoethyl]sulfonylacetic acid.

Molecular Properties

Compound Name2-[2-(4-bromoanilino)-2-oxoethyl]sulfonylacetic acid
PubChem CID24695260
Molecular FormulaC10H10BrNO5S
Molecular Weight336.16 g/mol
Exact Mass334.95
IUPAC Name2-[2-(4-bromoanilino)-2-oxoethyl]sulfonylacetic acid
SMILESO=C(O)CS(=O)(=O)CC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C10H10BrNO5S/c11-7-1-3-8(4-2-7)12-9(13)5-18(16,17)6-10(14)15/h1-4H,5-6H2,(H,12,13)(H,14,15)
InChIKeyJBLIKURYQRWSLK-UHFFFAOYSA-N
XLogP0.89
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.16
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-amino-2-methylpropyl)sulfonyl-N-(4-bromophenyl)acetamide
CID 81188212
4-(4-bromoanilino)-4-oxobutanoic acid
CID 2828913
2-[[2-(4-bromoanilino)-2-oxoethyl]-methylamino]acetic acid
CID 43442287
3-(benzenesulfonyl)-N-(4-bromophenyl)propanamide
CID 7202615
[2-(4-bromoanilino)-2-oxoethyl]azanium
CID 4745313
3-(2-anilino-2-oxoethyl)sulfonylpropanoic acid
CID 24705214
3-[[2-(4-bromoanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid
CID 60838316
N'-(4-bromophenyl)propanediamide
CID 15154636
2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-N-(4-bromophenyl)acetamide
CID 3567894
2-(4-bromoanilino)-N-(4-sulfamoylphenyl)acetamide
CID 4806491
2-[2-(4-methylanilino)-2-oxoethyl]sulfonylacetate
CID 6986822
N-(4-fluorophenyl)-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfonylacetamide
CID 23409059

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromoanilino)-2-oxoethyl]sulfonylacetic acid?
The IUPAC name of 2-[2-(4-bromoanilino)-2-oxoethyl]sulfonylacetic acid (CID 24695260) is 2-[2-(4-bromoanilino)-2-oxoethyl]sulfonylacetic acid.
What is the SMILES notation for 2-[2-(4-bromoanilino)-2-oxoethyl]sulfonylacetic acid?
The canonical SMILES for 2-[2-(4-bromoanilino)-2-oxoethyl]sulfonylacetic acid is O=C(O)CS(=O)(=O)CC(=O)Nc1ccc(Br)cc1.
What is the InChIKey of 2-[2-(4-bromoanilino)-2-oxoethyl]sulfonylacetic acid?
The InChIKey is JBLIKURYQRWSLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNO5S/c11-7-1-3-8(4-2-7)12-9(13)5-18(16,17)6-10(14)15/h1-4H,5-6H2,(H,12,13)(H,14,15).
What are the key properties of 2-[2-(4-bromoanilino)-2-oxoethyl]sulfonylacetic acid?
2-[2-(4-bromoanilino)-2-oxoethyl]sulfonylacetic acid has a molecular weight of 336.16 g/mol, XLogP of 0.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromoanilino)-2-oxoethyl]sulfonylacetic acid is sourced from PubChem (CID 24695260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).