1-(5-bromothiophen-2-yl)sulfonylpiperidine-4-carboxylic acid

C10H12BrNO4S2 — CID 1047854

IUPAC1-(5-bromothiophen-2-yl)sulfonylpiperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(S(=O)(=O)c2ccc(Br)s2)CC1
InChIInChI=1S/C10H12BrNO4S2/c11-8-1-2-9(17-8)18(15,16)12-5-3-7(4-6-12)10(13)14/h1-2,7H,3-6H2,(H,13,14)
InChIKeyYALGRHPGPRVWRS-UHFFFAOYSA-N
MW354.25 g/mol
LogP2.00
Rot. Bonds3

About 1-(5-bromothiophen-2-yl)sulfonylpiperidine-4-carboxylic acid

1-(5-bromothiophen-2-yl)sulfonylpiperidine-4-carboxylic acid (PubChem CID 1047854) has the molecular formula C10H12BrNO4S2 and a molecular weight of 354.25 g/mol. Its IUPAC name is 1-(5-bromothiophen-2-yl)sulfonylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(5-bromothiophen-2-yl)sulfonylpiperidine-4-carboxylic acid
PubChem CID1047854
Molecular FormulaC10H12BrNO4S2
Molecular Weight354.25 g/mol
Exact Mass352.94
IUPAC Name1-(5-bromothiophen-2-yl)sulfonylpiperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(S(=O)(=O)c2ccc(Br)s2)CC1
InChIInChI=1S/C10H12BrNO4S2/c11-8-1-2-9(17-8)18(15,16)12-5-3-7(4-6-12)10(13)14/h1-2,7H,3-6H2,(H,13,14)
InChIKeyYALGRHPGPRVWRS-UHFFFAOYSA-N
XLogP2.00
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.25
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromothiophen-2-yl)sulfonylpiperidine-4-carboxylic acid?
The IUPAC name of 1-(5-bromothiophen-2-yl)sulfonylpiperidine-4-carboxylic acid (CID 1047854) is 1-(5-bromothiophen-2-yl)sulfonylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-(5-bromothiophen-2-yl)sulfonylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-(5-bromothiophen-2-yl)sulfonylpiperidine-4-carboxylic acid is O=C(O)C1CCN(S(=O)(=O)c2ccc(Br)s2)CC1.
What is the InChIKey of 1-(5-bromothiophen-2-yl)sulfonylpiperidine-4-carboxylic acid?
The InChIKey is YALGRHPGPRVWRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO4S2/c11-8-1-2-9(17-8)18(15,16)12-5-3-7(4-6-12)10(13)14/h1-2,7H,3-6H2,(H,13,14).
What are the key properties of 1-(5-bromothiophen-2-yl)sulfonylpiperidine-4-carboxylic acid?
1-(5-bromothiophen-2-yl)sulfonylpiperidine-4-carboxylic acid has a molecular weight of 354.25 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromothiophen-2-yl)sulfonylpiperidine-4-carboxylic acid is sourced from PubChem (CID 1047854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).