4-bromo-2-(2-oxo-2-piperidin-1-ylethyl)sulfinylbenzoic acid

C14H16BrNO4S — CID 115382458

IUPAC4-bromo-2-(2-oxo-2-piperidin-1-ylethyl)sulfinylbenzoic acid
SMILESO=C(O)c1ccc(Br)cc1S(=O)CC(=O)N1CCCCC1
InChIInChI=1S/C14H16BrNO4S/c15-10-4-5-11(14(18)19)12(8-10)21(20)9-13(17)16-6-2-1-3-7-16/h4-5,8H,1-3,6-7,9H2,(H,18,19)
InChIKeyASMBDPLDUGYIGS-UHFFFAOYSA-N
MW374.26 g/mol
LogP2.27
Rot. Bonds4

About 4-bromo-2-(2-oxo-2-piperidin-1-ylethyl)sulfinylbenzoic acid

4-bromo-2-(2-oxo-2-piperidin-1-ylethyl)sulfinylbenzoic acid (PubChem CID 115382458) has the molecular formula C14H16BrNO4S and a molecular weight of 374.26 g/mol. Its IUPAC name is 4-bromo-2-(2-oxo-2-piperidin-1-ylethyl)sulfinylbenzoic acid.

Molecular Properties

Compound Name4-bromo-2-(2-oxo-2-piperidin-1-ylethyl)sulfinylbenzoic acid
PubChem CID115382458
Molecular FormulaC14H16BrNO4S
Molecular Weight374.26 g/mol
Exact Mass373.00
IUPAC Name4-bromo-2-(2-oxo-2-piperidin-1-ylethyl)sulfinylbenzoic acid
SMILESO=C(O)c1ccc(Br)cc1S(=O)CC(=O)N1CCCCC1
InChIInChI=1S/C14H16BrNO4S/c15-10-4-5-11(14(18)19)12(8-10)21(20)9-13(17)16-6-2-1-3-7-16/h4-5,8H,1-3,6-7,9H2,(H,18,19)
InChIKeyASMBDPLDUGYIGS-UHFFFAOYSA-N
XLogP2.27
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.26
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-bromo-2-(2-oxo-2-piperidin-1-ylethyl)sulfinylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-2-(2-pyrrolidin-1-ylethylsulfinyl)benzoic acid
CID 107913257
2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-bromobenzoic acid
CID 115382038
4-bromo-2-(cyclopentylmethylsulfinyl)benzoic acid
CID 113298518
4-fluoro-3-(2-oxo-2-piperidin-1-ylethyl)sulfinylbenzoic acid
CID 80549334
1-(azepan-1-yl)-2-(2-fluorophenyl)sulfinylethanone
CID 63793169
4-bromo-2-(3-fluoropropylsulfinyl)benzoic acid
CID 115382501
2-(3-amino-3-oxopropyl)sulfinyl-4-bromobenzoic acid
CID 115382532
4-bromo-2-[2-(butylamino)-2-oxoethyl]sulfinylbenzoic acid
CID 115382471
4-bromo-2-[(3,5-dimethylphenyl)methylsulfinyl]benzoic acid
CID 115382442
4-bromo-2-(2-methylsulfonylethylsulfinyl)benzoic acid
CID 115382548
4-bromo-2-[2-(1-methoxypropan-2-ylamino)-2-oxoethyl]sulfinylbenzoic acid
CID 115382582
5-(2-oxo-2-piperidin-1-ylethyl)sulfinylfuran-2-carboxylic acid
CID 63944401

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(2-oxo-2-piperidin-1-ylethyl)sulfinylbenzoic acid?
The IUPAC name of 4-bromo-2-(2-oxo-2-piperidin-1-ylethyl)sulfinylbenzoic acid (CID 115382458) is 4-bromo-2-(2-oxo-2-piperidin-1-ylethyl)sulfinylbenzoic acid.
What is the SMILES notation for 4-bromo-2-(2-oxo-2-piperidin-1-ylethyl)sulfinylbenzoic acid?
The canonical SMILES for 4-bromo-2-(2-oxo-2-piperidin-1-ylethyl)sulfinylbenzoic acid is O=C(O)c1ccc(Br)cc1S(=O)CC(=O)N1CCCCC1.
What is the InChIKey of 4-bromo-2-(2-oxo-2-piperidin-1-ylethyl)sulfinylbenzoic acid?
The InChIKey is ASMBDPLDUGYIGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO4S/c15-10-4-5-11(14(18)19)12(8-10)21(20)9-13(17)16-6-2-1-3-7-16/h4-5,8H,1-3,6-7,9H2,(H,18,19).
What are the key properties of 4-bromo-2-(2-oxo-2-piperidin-1-ylethyl)sulfinylbenzoic acid?
4-bromo-2-(2-oxo-2-piperidin-1-ylethyl)sulfinylbenzoic acid has a molecular weight of 374.26 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(2-oxo-2-piperidin-1-ylethyl)sulfinylbenzoic acid is sourced from PubChem (CID 115382458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).