2-[2-(2-bromoanilino)-2-oxoethyl]sulfonyl-3-methylbutanoic acid

C13H16BrNO5S — CID 105354739

IUPAC2-[2-(2-bromoanilino)-2-oxoethyl]sulfonyl-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)S(=O)(=O)CC(=O)Nc1ccccc1Br
InChIInChI=1S/C13H16BrNO5S/c1-8(2)12(13(17)18)21(19,20)7-11(16)15-10-6-4-3-5-9(10)14/h3-6,8,12H,7H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyWSSCVFQQVBGPEK-UHFFFAOYSA-N
MW378.24 g/mol
LogP1.91
Rot. Bonds6

About 2-[2-(2-bromoanilino)-2-oxoethyl]sulfonyl-3-methylbutanoic acid

2-[2-(2-bromoanilino)-2-oxoethyl]sulfonyl-3-methylbutanoic acid (PubChem CID 105354739) has the molecular formula C13H16BrNO5S and a molecular weight of 378.24 g/mol. Its IUPAC name is 2-[2-(2-bromoanilino)-2-oxoethyl]sulfonyl-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[2-(2-bromoanilino)-2-oxoethyl]sulfonyl-3-methylbutanoic acid
PubChem CID105354739
Molecular FormulaC13H16BrNO5S
Molecular Weight378.24 g/mol
Exact Mass376.99
IUPAC Name2-[2-(2-bromoanilino)-2-oxoethyl]sulfonyl-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)S(=O)(=O)CC(=O)Nc1ccccc1Br
InChIInChI=1S/C13H16BrNO5S/c1-8(2)12(13(17)18)21(19,20)7-11(16)15-10-6-4-3-5-9(10)14/h3-6,8,12H,7H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyWSSCVFQQVBGPEK-UHFFFAOYSA-N
XLogP1.91
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.24
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-bromoanilino)-2-oxoethyl]sulfonyl-3-methylbutanoic acid?
The IUPAC name of 2-[2-(2-bromoanilino)-2-oxoethyl]sulfonyl-3-methylbutanoic acid (CID 105354739) is 2-[2-(2-bromoanilino)-2-oxoethyl]sulfonyl-3-methylbutanoic acid.
What is the SMILES notation for 2-[2-(2-bromoanilino)-2-oxoethyl]sulfonyl-3-methylbutanoic acid?
The canonical SMILES for 2-[2-(2-bromoanilino)-2-oxoethyl]sulfonyl-3-methylbutanoic acid is CC(C)C(C(=O)O)S(=O)(=O)CC(=O)Nc1ccccc1Br.
What is the InChIKey of 2-[2-(2-bromoanilino)-2-oxoethyl]sulfonyl-3-methylbutanoic acid?
The InChIKey is WSSCVFQQVBGPEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO5S/c1-8(2)12(13(17)18)21(19,20)7-11(16)15-10-6-4-3-5-9(10)14/h3-6,8,12H,7H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-[2-(2-bromoanilino)-2-oxoethyl]sulfonyl-3-methylbutanoic acid?
2-[2-(2-bromoanilino)-2-oxoethyl]sulfonyl-3-methylbutanoic acid has a molecular weight of 378.24 g/mol, XLogP of 1.91, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-bromoanilino)-2-oxoethyl]sulfonyl-3-methylbutanoic acid is sourced from PubChem (CID 105354739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).