2-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]propanoic acid

C12H16BrNO4S2 — CID 25220673

IUPAC2-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]propanoic acid
SMILESCC(C(=O)O)C1CCN(S(=O)(=O)c2ccc(Br)s2)CC1
InChIInChI=1S/C12H16BrNO4S2/c1-8(12(15)16)9-4-6-14(7-5-9)20(17,18)11-3-2-10(13)19-11/h2-3,8-9H,4-7H2,1H3,(H,15,16)
InChIKeyKRPGETIDKNWVIE-UHFFFAOYSA-N
MW382.30 g/mol
LogP2.63
Rot. Bonds4

About 2-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]propanoic acid

2-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]propanoic acid (PubChem CID 25220673) has the molecular formula C12H16BrNO4S2 and a molecular weight of 382.30 g/mol. Its IUPAC name is 2-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]propanoic acid.

Molecular Properties

Compound Name2-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]propanoic acid
PubChem CID25220673
Molecular FormulaC12H16BrNO4S2
Molecular Weight382.30 g/mol
Exact Mass380.97
IUPAC Name2-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]propanoic acid
SMILESCC(C(=O)O)C1CCN(S(=O)(=O)c2ccc(Br)s2)CC1
InChIInChI=1S/C12H16BrNO4S2/c1-8(12(15)16)9-4-6-14(7-5-9)20(17,18)11-3-2-10(13)19-11/h2-3,8-9H,4-7H2,1H3,(H,15,16)
InChIKeyKRPGETIDKNWVIE-UHFFFAOYSA-N
XLogP2.63
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.30
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]propanoic acid?
The IUPAC name of 2-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]propanoic acid (CID 25220673) is 2-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]propanoic acid.
What is the SMILES notation for 2-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]propanoic acid?
The canonical SMILES for 2-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]propanoic acid is CC(C(=O)O)C1CCN(S(=O)(=O)c2ccc(Br)s2)CC1.
What is the InChIKey of 2-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]propanoic acid?
The InChIKey is KRPGETIDKNWVIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO4S2/c1-8(12(15)16)9-4-6-14(7-5-9)20(17,18)11-3-2-10(13)19-11/h2-3,8-9H,4-7H2,1H3,(H,15,16).
What are the key properties of 2-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]propanoic acid?
2-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]propanoic acid has a molecular weight of 382.30 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]propanoic acid is sourced from PubChem (CID 25220673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).