3-[1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidin-4-yl]propanoic acid

C13H18BrNO4S2 — CID 79997724

IUPAC3-[1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidin-4-yl]propanoic acid
SMILESCc1cc(S(=O)(=O)N2CCC(CCC(=O)O)CC2)sc1Br
InChIInChI=1S/C13H18BrNO4S2/c1-9-8-12(20-13(9)14)21(18,19)15-6-4-10(5-7-15)2-3-11(16)17/h8,10H,2-7H2,1H3,(H,16,17)
InChIKeyVZRFAPIGDSMGGO-UHFFFAOYSA-N
MW396.33 g/mol
LogP3.08
Rot. Bonds5

About 3-[1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidin-4-yl]propanoic acid

3-[1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidin-4-yl]propanoic acid (PubChem CID 79997724) has the molecular formula C13H18BrNO4S2 and a molecular weight of 396.33 g/mol. Its IUPAC name is 3-[1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidin-4-yl]propanoic acid
PubChem CID79997724
Molecular FormulaC13H18BrNO4S2
Molecular Weight396.33 g/mol
Exact Mass394.99
IUPAC Name3-[1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidin-4-yl]propanoic acid
SMILESCc1cc(S(=O)(=O)N2CCC(CCC(=O)O)CC2)sc1Br
InChIInChI=1S/C13H18BrNO4S2/c1-9-8-12(20-13(9)14)21(18,19)15-6-4-10(5-7-15)2-3-11(16)17/h8,10H,2-7H2,1H3,(H,16,17)
InChIKeyVZRFAPIGDSMGGO-UHFFFAOYSA-N
XLogP3.08
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.33
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidine
CID 80672635
1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidine-4-carboxamide
CID 79926328
1-[1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidin-4-yl]-N-methylmethanamine;hydrochloride
CID 119978133
1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-3-(chloromethyl)pyrrolidine
CID 79988757
3-[1-(2,5-dimethylthiophen-3-yl)sulfonylpiperidin-4-yl]propanoic acid
CID 62218191
1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-4-methylpiperidin-3-ol
CID 103896891
3-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]propanoic acid
CID 62215968
1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-4,4-dimethylpiperidine
CID 79995171
1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidine-3-carboxylic acid
CID 79988524
1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-4-ethylpiperidine-4-carboxylic acid
CID 79997730
2-[4-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperazin-1-yl]propanoic acid
CID 79997725
(3S)-1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidin-3-amine
CID 124517018

Frequently Asked Questions

What is the IUPAC name of 3-[1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidin-4-yl]propanoic acid?
The IUPAC name of 3-[1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidin-4-yl]propanoic acid (CID 79997724) is 3-[1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidin-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidin-4-yl]propanoic acid?
The canonical SMILES for 3-[1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidin-4-yl]propanoic acid is Cc1cc(S(=O)(=O)N2CCC(CCC(=O)O)CC2)sc1Br.
What is the InChIKey of 3-[1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidin-4-yl]propanoic acid?
The InChIKey is VZRFAPIGDSMGGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO4S2/c1-9-8-12(20-13(9)14)21(18,19)15-6-4-10(5-7-15)2-3-11(16)17/h8,10H,2-7H2,1H3,(H,16,17).
What are the key properties of 3-[1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidin-4-yl]propanoic acid?
3-[1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidin-4-yl]propanoic acid has a molecular weight of 396.33 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidin-4-yl]propanoic acid is sourced from PubChem (CID 79997724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).