2-[4-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperazin-1-yl]propanoic acid

C12H17BrN2O4S2 — CID 79997725

IUPAC2-[4-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperazin-1-yl]propanoic acid
SMILESCc1cc(S(=O)(=O)N2CCN(C(C)C(=O)O)CC2)sc1Br
InChIInChI=1S/C12H17BrN2O4S2/c1-8-7-10(20-11(8)13)21(18,19)15-5-3-14(4-6-15)9(2)12(16)17/h7,9H,3-6H2,1-2H3,(H,16,17)
InChIKeyXNHJEFSEMZAPPK-UHFFFAOYSA-N
MW397.32 g/mol
LogP1.60
Rot. Bonds4

About 2-[4-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperazin-1-yl]propanoic acid

2-[4-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperazin-1-yl]propanoic acid (PubChem CID 79997725) has the molecular formula C12H17BrN2O4S2 and a molecular weight of 397.32 g/mol. Its IUPAC name is 2-[4-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[4-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperazin-1-yl]propanoic acid
PubChem CID79997725
Molecular FormulaC12H17BrN2O4S2
Molecular Weight397.32 g/mol
Exact Mass395.98
IUPAC Name2-[4-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperazin-1-yl]propanoic acid
SMILESCc1cc(S(=O)(=O)N2CCN(C(C)C(=O)O)CC2)sc1Br
InChIInChI=1S/C12H17BrN2O4S2/c1-8-7-10(20-11(8)13)21(18,19)15-5-3-14(4-6-15)9(2)12(16)17/h7,9H,3-6H2,1-2H3,(H,16,17)
InChIKeyXNHJEFSEMZAPPK-UHFFFAOYSA-N
XLogP1.60
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.32
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperazin-1-yl]propanoic 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

1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidine-4-carboxamide
CID 79926328
4-bromo-1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidine
CID 80672635
1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-4,4-dimethylpiperidine
CID 79995171
1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-4-ethylpiperidine-4-carboxylic acid
CID 79997730
3-[1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidin-4-yl]propanoic acid
CID 79997724
2-[4-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperazin-1-yl]ethanethioamide
CID 79988846
4-(5-bromo-4-methylthiophen-2-yl)sulfonyl-1,4-thiazepane
CID 79930783
(2R)-2-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]propanoic acid
CID 129414986
1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidine-3-carboxylic acid
CID 79988524
1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-N,4-dimethylpiperidin-4-amine
CID 115304703
1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-3,3-dimethylpiperidine
CID 79996215
1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-4-methylpiperidin-3-ol
CID 103896891

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperazin-1-yl]propanoic acid?
The IUPAC name of 2-[4-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperazin-1-yl]propanoic acid (CID 79997725) is 2-[4-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperazin-1-yl]propanoic acid.
What is the SMILES notation for 2-[4-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperazin-1-yl]propanoic acid?
The canonical SMILES for 2-[4-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperazin-1-yl]propanoic acid is Cc1cc(S(=O)(=O)N2CCN(C(C)C(=O)O)CC2)sc1Br.
What is the InChIKey of 2-[4-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperazin-1-yl]propanoic acid?
The InChIKey is XNHJEFSEMZAPPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O4S2/c1-8-7-10(20-11(8)13)21(18,19)15-5-3-14(4-6-15)9(2)12(16)17/h7,9H,3-6H2,1-2H3,(H,16,17).
What are the key properties of 2-[4-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperazin-1-yl]propanoic acid?
2-[4-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperazin-1-yl]propanoic acid has a molecular weight of 397.32 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperazin-1-yl]propanoic acid is sourced from PubChem (CID 79997725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).