3-[2-(4-bromoanilino)-2-oxoethyl]sulfinylpropanoic acid

C11H12BrNO4S — CID 54883639

IUPAC3-[2-(4-bromoanilino)-2-oxoethyl]sulfinylpropanoic acid
SMILESO=C(O)CCS(=O)CC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C11H12BrNO4S/c12-8-1-3-9(4-2-8)13-10(14)7-18(17)6-5-11(15)16/h1-4H,5-7H2,(H,13,14)(H,15,16)
InChIKeyOTAJAMRGTJENMC-UHFFFAOYSA-N
MW334.19 g/mol
LogP1.61
Rot. Bonds6

About 3-[2-(4-bromoanilino)-2-oxoethyl]sulfinylpropanoic acid

3-[2-(4-bromoanilino)-2-oxoethyl]sulfinylpropanoic acid (PubChem CID 54883639) has the molecular formula C11H12BrNO4S and a molecular weight of 334.19 g/mol. Its IUPAC name is 3-[2-(4-bromoanilino)-2-oxoethyl]sulfinylpropanoic acid.

Molecular Properties

Compound Name3-[2-(4-bromoanilino)-2-oxoethyl]sulfinylpropanoic acid
PubChem CID54883639
Molecular FormulaC11H12BrNO4S
Molecular Weight334.19 g/mol
Exact Mass332.97
IUPAC Name3-[2-(4-bromoanilino)-2-oxoethyl]sulfinylpropanoic acid
SMILESO=C(O)CCS(=O)CC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C11H12BrNO4S/c12-8-1-3-9(4-2-8)13-10(14)7-18(17)6-5-11(15)16/h1-4H,5-7H2,(H,13,14)(H,15,16)
InChIKeyOTAJAMRGTJENMC-UHFFFAOYSA-N
XLogP1.61
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.19
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-bromoanilino)-4-oxobutanoic acid
CID 2828913
2-(4-bromoanilino)-2-oxoethanesulfinic acid
CID 175057456
3-[2-(2-fluoroanilino)-2-oxoethyl]sulfinylpropanoic acid
CID 60982589
2-[(S)-2-hydroxyethylsulfinyl]-N-(4-methylphenyl)acetamide
CID 97340010
N-(4-bromophenyl)-3-oxopropanamide
CID 175023149
N-[4-(aminomethyl)phenyl]-2-(4-bromophenyl)sulfinylacetamide
CID 81328118
4-[4-[4-(3-carboxypropanoylamino)phenyl]anilino]-4-oxobutanoic acid
CID 18877617
[2-(4-bromoanilino)-2-oxoethyl]azanium
CID 4745313
2-[2-(4-bromoanilino)-2-oxoethyl]sulfonylacetic acid
CID 24695260
2-butylsulfinyl-N-(4-cyanophenyl)acetamide
CID 64692326
3-[[2-(4-bromoanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid
CID 60838316
2-[(R)-(4-bromophenyl)sulfinyl]-N-(4-methoxyphenyl)acetamide
CID 40525367

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-bromoanilino)-2-oxoethyl]sulfinylpropanoic acid?
The IUPAC name of 3-[2-(4-bromoanilino)-2-oxoethyl]sulfinylpropanoic acid (CID 54883639) is 3-[2-(4-bromoanilino)-2-oxoethyl]sulfinylpropanoic acid.
What is the SMILES notation for 3-[2-(4-bromoanilino)-2-oxoethyl]sulfinylpropanoic acid?
The canonical SMILES for 3-[2-(4-bromoanilino)-2-oxoethyl]sulfinylpropanoic acid is O=C(O)CCS(=O)CC(=O)Nc1ccc(Br)cc1.
What is the InChIKey of 3-[2-(4-bromoanilino)-2-oxoethyl]sulfinylpropanoic acid?
The InChIKey is OTAJAMRGTJENMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO4S/c12-8-1-3-9(4-2-8)13-10(14)7-18(17)6-5-11(15)16/h1-4H,5-7H2,(H,13,14)(H,15,16).
What are the key properties of 3-[2-(4-bromoanilino)-2-oxoethyl]sulfinylpropanoic acid?
3-[2-(4-bromoanilino)-2-oxoethyl]sulfinylpropanoic acid has a molecular weight of 334.19 g/mol, XLogP of 1.61, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-bromoanilino)-2-oxoethyl]sulfinylpropanoic acid is sourced from PubChem (CID 54883639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).