1-(3-bromothiophen-2-yl)sulfonylpiperidine-3,4-dicarboxylic acid

C11H12BrNO6S2 — CID 115917687

IUPAC1-(3-bromothiophen-2-yl)sulfonylpiperidine-3,4-dicarboxylic acid
SMILESO=C(O)C1CCN(S(=O)(=O)c2sccc2Br)CC1C(=O)O
InChIInChI=1S/C11H12BrNO6S2/c12-8-2-4-20-11(8)21(18,19)13-3-1-6(9(14)15)7(5-13)10(16)17/h2,4,6-7H,1,3,5H2,(H,14,15)(H,16,17)
InChIKeyAATZUJIUYYWYQX-UHFFFAOYSA-N
MW398.26 g/mol
LogP1.31
Rot. Bonds4

About 1-(3-bromothiophen-2-yl)sulfonylpiperidine-3,4-dicarboxylic acid

1-(3-bromothiophen-2-yl)sulfonylpiperidine-3,4-dicarboxylic acid (PubChem CID 115917687) has the molecular formula C11H12BrNO6S2 and a molecular weight of 398.26 g/mol. Its IUPAC name is 1-(3-bromothiophen-2-yl)sulfonylpiperidine-3,4-dicarboxylic acid.

Molecular Properties

Compound Name1-(3-bromothiophen-2-yl)sulfonylpiperidine-3,4-dicarboxylic acid
PubChem CID115917687
Molecular FormulaC11H12BrNO6S2
Molecular Weight398.26 g/mol
Exact Mass396.93
IUPAC Name1-(3-bromothiophen-2-yl)sulfonylpiperidine-3,4-dicarboxylic acid
SMILESO=C(O)C1CCN(S(=O)(=O)c2sccc2Br)CC1C(=O)O
InChIInChI=1S/C11H12BrNO6S2/c12-8-2-4-20-11(8)21(18,19)13-3-1-6(9(14)15)7(5-13)10(16)17/h2,4,6-7H,1,3,5H2,(H,14,15)(H,16,17)
InChIKeyAATZUJIUYYWYQX-UHFFFAOYSA-N
XLogP1.31
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.26
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-1-(3-bromothiophen-2-yl)sulfonylpyrrolidin-3-ol
CID 66291405
(3R)-1-(3-bromothiophen-2-yl)sulfonylpiperidine-3-carboxylic acid
CID 81120170
1-(3-bromothiophen-2-yl)sulfonyl-4-methylpiperidin-3-ol
CID 103896811
(3S)-1-(3-bromothiophen-2-yl)sulfonylpyrrolidin-3-amine
CID 115302272
1-(3-bromothiophen-2-yl)sulfonyl-N-methylpyrrolidin-3-amine
CID 115300299
1-(3-bromothiophen-2-yl)sulfonylpyrrolidine-3,4-diol
CID 106672713
(2R,3R)-1-(3-bromothiophen-2-yl)sulfonyl-2-methylpiperidine-3-carboxylic acid
CID 122105257
1-(3-bromothiophen-2-yl)sulfonylazetidin-3-ol
CID 63104958
(3S)-1-(3-bromothiophen-2-yl)sulfonyl-3-methylpiperazine
CID 104976618
N-[1-(3-bromothiophen-2-yl)sulfonylpiperidin-4-yl]acetamide
CID 113228721
3-(bromomethyl)-1-(3-bromothiophen-2-yl)sulfonylpiperidine
CID 80673187
N-[1-(3-bromothiophen-2-yl)sulfonylpiperidin-4-yl]-2-methylpropanamide
CID 61073192

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromothiophen-2-yl)sulfonylpiperidine-3,4-dicarboxylic acid?
The IUPAC name of 1-(3-bromothiophen-2-yl)sulfonylpiperidine-3,4-dicarboxylic acid (CID 115917687) is 1-(3-bromothiophen-2-yl)sulfonylpiperidine-3,4-dicarboxylic acid.
What is the SMILES notation for 1-(3-bromothiophen-2-yl)sulfonylpiperidine-3,4-dicarboxylic acid?
The canonical SMILES for 1-(3-bromothiophen-2-yl)sulfonylpiperidine-3,4-dicarboxylic acid is O=C(O)C1CCN(S(=O)(=O)c2sccc2Br)CC1C(=O)O.
What is the InChIKey of 1-(3-bromothiophen-2-yl)sulfonylpiperidine-3,4-dicarboxylic acid?
The InChIKey is AATZUJIUYYWYQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO6S2/c12-8-2-4-20-11(8)21(18,19)13-3-1-6(9(14)15)7(5-13)10(16)17/h2,4,6-7H,1,3,5H2,(H,14,15)(H,16,17).
What are the key properties of 1-(3-bromothiophen-2-yl)sulfonylpiperidine-3,4-dicarboxylic acid?
1-(3-bromothiophen-2-yl)sulfonylpiperidine-3,4-dicarboxylic acid has a molecular weight of 398.26 g/mol, XLogP of 1.31, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromothiophen-2-yl)sulfonylpiperidine-3,4-dicarboxylic acid is sourced from PubChem (CID 115917687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).