5-bromo-4-(2-ethylpiperidin-1-yl)sulfonylthiophene-2-carboxylic acid

C12H16BrNO4S2 — CID 43266325

IUPAC5-bromo-4-(2-ethylpiperidin-1-yl)sulfonylthiophene-2-carboxylic acid
SMILESCCC1CCCCN1S(=O)(=O)c1cc(C(=O)O)sc1Br
InChIInChI=1S/C12H16BrNO4S2/c1-2-8-5-3-4-6-14(8)20(17,18)10-7-9(12(15)16)19-11(10)13/h7-8H,2-6H2,1H3,(H,15,16)
InChIKeyUKDWUUXQCOVMPT-UHFFFAOYSA-N
MW382.30 g/mol
LogP3.16
Rot. Bonds4

About 5-bromo-4-(2-ethylpiperidin-1-yl)sulfonylthiophene-2-carboxylic acid

5-bromo-4-(2-ethylpiperidin-1-yl)sulfonylthiophene-2-carboxylic acid (PubChem CID 43266325) has the molecular formula C12H16BrNO4S2 and a molecular weight of 382.30 g/mol. Its IUPAC name is 5-bromo-4-(2-ethylpiperidin-1-yl)sulfonylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-bromo-4-(2-ethylpiperidin-1-yl)sulfonylthiophene-2-carboxylic acid
PubChem CID43266325
Molecular FormulaC12H16BrNO4S2
Molecular Weight382.30 g/mol
Exact Mass380.97
IUPAC Name5-bromo-4-(2-ethylpiperidin-1-yl)sulfonylthiophene-2-carboxylic acid
SMILESCCC1CCCCN1S(=O)(=O)c1cc(C(=O)O)sc1Br
InChIInChI=1S/C12H16BrNO4S2/c1-2-8-5-3-4-6-14(8)20(17,18)10-7-9(12(15)16)19-11(10)13/h7-8H,2-6H2,1H3,(H,15,16)
InChIKeyUKDWUUXQCOVMPT-UHFFFAOYSA-N
XLogP3.16
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 ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-4-(3-ethylmorpholin-4-yl)sulfonylthiophene-2-carboxylic acid
CID 43612982
5-methyl-4-(2-propylpiperidin-1-yl)sulfonylthiophene-2-carboxylic acid
CID 83053526
5-bromo-4-(2-methoxycarbonylpyrrolidin-1-yl)sulfonylthiophene-2-carboxylic acid
CID 43473936
methyl 5-bromo-4-(2-methylpiperidin-1-yl)sulfonylthiophene-2-carboxylate
CID 42960419
[1-(2,5-dibromothiophen-3-yl)sulfonylazepan-2-yl]methanol
CID 116636696
4-(azocan-1-ylsulfonyl)-5-bromothiophene-2-carboxylic acid
CID 43173264
(2S)-1-(2-bromo-5-methoxycarbonylthiophen-3-yl)sulfonylpyrrolidine-2-carboxylic acid
CID 61136471
5-bromo-4-(2,6-dimethylpiperidin-1-yl)sulfonylthiophene-2-carboxylic acid
CID 43362507
4-chloro-3-[(2R)-2-ethylpiperidin-1-yl]sulfonylbenzoic acid
CID 93267676
5-(2-ethylazepan-1-yl)sulfonyl-3-methylthiophene-2-carboxylic acid
CID 104689156
1-(4-bromo-2-chlorophenyl)sulfonyl-2-ethylpiperidine
CID 42999354
3-(2-ethylpyrrolidin-1-yl)sulfonyl-4,5-dimethylbenzoic acid
CID 60973394

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(2-ethylpiperidin-1-yl)sulfonylthiophene-2-carboxylic acid?
The IUPAC name of 5-bromo-4-(2-ethylpiperidin-1-yl)sulfonylthiophene-2-carboxylic acid (CID 43266325) is 5-bromo-4-(2-ethylpiperidin-1-yl)sulfonylthiophene-2-carboxylic acid.
What is the SMILES notation for 5-bromo-4-(2-ethylpiperidin-1-yl)sulfonylthiophene-2-carboxylic acid?
The canonical SMILES for 5-bromo-4-(2-ethylpiperidin-1-yl)sulfonylthiophene-2-carboxylic acid is CCC1CCCCN1S(=O)(=O)c1cc(C(=O)O)sc1Br.
What is the InChIKey of 5-bromo-4-(2-ethylpiperidin-1-yl)sulfonylthiophene-2-carboxylic acid?
The InChIKey is UKDWUUXQCOVMPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO4S2/c1-2-8-5-3-4-6-14(8)20(17,18)10-7-9(12(15)16)19-11(10)13/h7-8H,2-6H2,1H3,(H,15,16).
What are the key properties of 5-bromo-4-(2-ethylpiperidin-1-yl)sulfonylthiophene-2-carboxylic acid?
5-bromo-4-(2-ethylpiperidin-1-yl)sulfonylthiophene-2-carboxylic acid has a molecular weight of 382.30 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(2-ethylpiperidin-1-yl)sulfonylthiophene-2-carboxylic acid is sourced from PubChem (CID 43266325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).