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

C11H14BrNO4S2 — CID 25220654

IUPAC2-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(S(=O)(=O)c2ccc(Br)s2)CC1
InChIInChI=1S/C11H14BrNO4S2/c12-9-1-2-11(18-9)19(16,17)13-5-3-8(4-6-13)7-10(14)15/h1-2,8H,3-7H2,(H,14,15)
InChIKeyMJUFRCDMIWICGN-UHFFFAOYSA-N
MW368.27 g/mol
LogP2.39
Rot. Bonds4

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

2-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]acetic acid (PubChem CID 25220654) has the molecular formula C11H14BrNO4S2 and a molecular weight of 368.27 g/mol. Its IUPAC name is 2-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]acetic acid
PubChem CID25220654
Molecular FormulaC11H14BrNO4S2
Molecular Weight368.27 g/mol
Exact Mass366.95
IUPAC Name2-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(S(=O)(=O)c2ccc(Br)s2)CC1
InChIInChI=1S/C11H14BrNO4S2/c12-9-1-2-11(18-9)19(16,17)13-5-3-8(4-6-13)7-10(14)15/h1-2,8H,3-7H2,(H,14,15)
InChIKeyMJUFRCDMIWICGN-UHFFFAOYSA-N
XLogP2.39
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.27
LogP ≤ 52.39
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]acetic acid?
The IUPAC name of 2-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]acetic acid (CID 25220654) is 2-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]acetic acid is O=C(O)CC1CCN(S(=O)(=O)c2ccc(Br)s2)CC1.
What is the InChIKey of 2-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]acetic acid?
The InChIKey is MJUFRCDMIWICGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO4S2/c12-9-1-2-11(18-9)19(16,17)13-5-3-8(4-6-13)7-10(14)15/h1-2,8H,3-7H2,(H,14,15).
What are the key properties of 2-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]acetic acid?
2-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]acetic acid has a molecular weight of 368.27 g/mol, XLogP of 2.39, 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]acetic acid is sourced from PubChem (CID 25220654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).