1-[2-[(5-bromothiophen-2-yl)sulfonylamino]acetyl]piperidine-3-carboxylic acid

C12H15BrN2O5S2 — CID 123894546

IUPAC1-[2-[(5-bromothiophen-2-yl)sulfonylamino]acetyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(=O)CNS(=O)(=O)c2ccc(Br)s2)C1
InChIInChI=1S/C12H15BrN2O5S2/c13-9-3-4-11(21-9)22(19,20)14-6-10(16)15-5-1-2-8(7-15)12(17)18/h3-4,8,14H,1-2,5-7H2,(H,17,18)
InChIKeyTZIIDQHPMYARIU-UHFFFAOYSA-N
MW411.30 g/mol
LogP1.11
Rot. Bonds5

About 1-[2-[(5-bromothiophen-2-yl)sulfonylamino]acetyl]piperidine-3-carboxylic acid

1-[2-[(5-bromothiophen-2-yl)sulfonylamino]acetyl]piperidine-3-carboxylic acid (PubChem CID 123894546) has the molecular formula C12H15BrN2O5S2 and a molecular weight of 411.30 g/mol. Its IUPAC name is 1-[2-[(5-bromothiophen-2-yl)sulfonylamino]acetyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(5-bromothiophen-2-yl)sulfonylamino]acetyl]piperidine-3-carboxylic acid
PubChem CID123894546
Molecular FormulaC12H15BrN2O5S2
Molecular Weight411.30 g/mol
Exact Mass409.96
IUPAC Name1-[2-[(5-bromothiophen-2-yl)sulfonylamino]acetyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(=O)CNS(=O)(=O)c2ccc(Br)s2)C1
InChIInChI=1S/C12H15BrN2O5S2/c13-9-3-4-11(21-9)22(19,20)14-6-10(16)15-5-1-2-8(7-15)12(17)18/h3-4,8,14H,1-2,5-7H2,(H,17,18)
InChIKeyTZIIDQHPMYARIU-UHFFFAOYSA-N
XLogP1.11
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.30
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(5-bromothiophen-2-yl)sulfonylamino]acetyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[2-[(5-bromothiophen-2-yl)sulfonylamino]acetyl]piperidine-3-carboxylic acid (CID 123894546) is 1-[2-[(5-bromothiophen-2-yl)sulfonylamino]acetyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-[(5-bromothiophen-2-yl)sulfonylamino]acetyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[2-[(5-bromothiophen-2-yl)sulfonylamino]acetyl]piperidine-3-carboxylic acid is O=C(O)C1CCCN(C(=O)CNS(=O)(=O)c2ccc(Br)s2)C1.
What is the InChIKey of 1-[2-[(5-bromothiophen-2-yl)sulfonylamino]acetyl]piperidine-3-carboxylic acid?
The InChIKey is TZIIDQHPMYARIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O5S2/c13-9-3-4-11(21-9)22(19,20)14-6-10(16)15-5-1-2-8(7-15)12(17)18/h3-4,8,14H,1-2,5-7H2,(H,17,18).
What are the key properties of 1-[2-[(5-bromothiophen-2-yl)sulfonylamino]acetyl]piperidine-3-carboxylic acid?
1-[2-[(5-bromothiophen-2-yl)sulfonylamino]acetyl]piperidine-3-carboxylic acid has a molecular weight of 411.30 g/mol, XLogP of 1.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(5-bromothiophen-2-yl)sulfonylamino]acetyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 123894546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).