2-(1-amino-1-oxobutan-2-yl)sulfinyl-4-bromobenzoic acid

C11H12BrNO4S — CID 113298511

IUPAC2-(1-amino-1-oxobutan-2-yl)sulfinyl-4-bromobenzoic acid
SMILESCCC(C(N)=O)S(=O)c1cc(Br)ccc1C(=O)O
InChIInChI=1S/C11H12BrNO4S/c1-2-8(10(13)14)18(17)9-5-6(12)3-4-7(9)11(15)16/h3-5,8H,2H2,1H3,(H2,13,14)(H,15,16)
InChIKeyPBIIGSNANNMKRQ-UHFFFAOYSA-N
MW334.19 g/mol
LogP1.52
Rot. Bonds5

About 2-(1-amino-1-oxobutan-2-yl)sulfinyl-4-bromobenzoic acid

2-(1-amino-1-oxobutan-2-yl)sulfinyl-4-bromobenzoic acid (PubChem CID 113298511) has the molecular formula C11H12BrNO4S and a molecular weight of 334.19 g/mol. Its IUPAC name is 2-(1-amino-1-oxobutan-2-yl)sulfinyl-4-bromobenzoic acid.

Molecular Properties

Compound Name2-(1-amino-1-oxobutan-2-yl)sulfinyl-4-bromobenzoic acid
PubChem CID113298511
Molecular FormulaC11H12BrNO4S
Molecular Weight334.19 g/mol
Exact Mass332.97
IUPAC Name2-(1-amino-1-oxobutan-2-yl)sulfinyl-4-bromobenzoic acid
SMILESCCC(C(N)=O)S(=O)c1cc(Br)ccc1C(=O)O
InChIInChI=1S/C11H12BrNO4S/c1-2-8(10(13)14)18(17)9-5-6(12)3-4-7(9)11(15)16/h3-5,8H,2H2,1H3,(H2,13,14)(H,15,16)
InChIKeyPBIIGSNANNMKRQ-UHFFFAOYSA-N
XLogP1.52
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.19
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 115382548
4-bromo-2-pentan-3-ylsulfanylbenzoic acid
CID 115381940
4-bromo-2-(3-fluoropropylsulfinyl)benzoic acid
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5-bromo-2-carbamoylbenzenesulfinic acid
CID 129046862
4-bromo-2-[2-(butylamino)-2-oxoethyl]sulfinylbenzoic acid
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CID 115057709

Frequently Asked Questions

What is the IUPAC name of 2-(1-amino-1-oxobutan-2-yl)sulfinyl-4-bromobenzoic acid?
The IUPAC name of 2-(1-amino-1-oxobutan-2-yl)sulfinyl-4-bromobenzoic acid (CID 113298511) is 2-(1-amino-1-oxobutan-2-yl)sulfinyl-4-bromobenzoic acid.
What is the SMILES notation for 2-(1-amino-1-oxobutan-2-yl)sulfinyl-4-bromobenzoic acid?
The canonical SMILES for 2-(1-amino-1-oxobutan-2-yl)sulfinyl-4-bromobenzoic acid is CCC(C(N)=O)S(=O)c1cc(Br)ccc1C(=O)O.
What is the InChIKey of 2-(1-amino-1-oxobutan-2-yl)sulfinyl-4-bromobenzoic acid?
The InChIKey is PBIIGSNANNMKRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO4S/c1-2-8(10(13)14)18(17)9-5-6(12)3-4-7(9)11(15)16/h3-5,8H,2H2,1H3,(H2,13,14)(H,15,16).
What are the key properties of 2-(1-amino-1-oxobutan-2-yl)sulfinyl-4-bromobenzoic acid?
2-(1-amino-1-oxobutan-2-yl)sulfinyl-4-bromobenzoic acid has a molecular weight of 334.19 g/mol, XLogP of 1.52, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-amino-1-oxobutan-2-yl)sulfinyl-4-bromobenzoic acid is sourced from PubChem (CID 113298511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).