1-(5-bromothiophen-2-yl)sulfonyl-5-cyclohexylpiperidine-3-carboxylic acid

C16H22BrNO4S2 — CID 166793986

IUPAC1-(5-bromothiophen-2-yl)sulfonyl-5-cyclohexylpiperidine-3-carboxylic acid
SMILESO=C(O)C1CC(C2CCCCC2)CN(S(=O)(=O)c2ccc(Br)s2)C1
InChIInChI=1S/C16H22BrNO4S2/c17-14-6-7-15(23-14)24(21,22)18-9-12(8-13(10-18)16(19)20)11-4-2-1-3-5-11/h6-7,11-13H,1-5,8-10H2,(H,19,20)
InChIKeyCFZQMRUXKCOIFK-UHFFFAOYSA-N
MW436.39 g/mol
LogP3.80
Rot. Bonds4

About 1-(5-bromothiophen-2-yl)sulfonyl-5-cyclohexylpiperidine-3-carboxylic acid

1-(5-bromothiophen-2-yl)sulfonyl-5-cyclohexylpiperidine-3-carboxylic acid (PubChem CID 166793986) has the molecular formula C16H22BrNO4S2 and a molecular weight of 436.39 g/mol. Its IUPAC name is 1-(5-bromothiophen-2-yl)sulfonyl-5-cyclohexylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(5-bromothiophen-2-yl)sulfonyl-5-cyclohexylpiperidine-3-carboxylic acid
PubChem CID166793986
Molecular FormulaC16H22BrNO4S2
Molecular Weight436.39 g/mol
Exact Mass435.02
IUPAC Name1-(5-bromothiophen-2-yl)sulfonyl-5-cyclohexylpiperidine-3-carboxylic acid
SMILESO=C(O)C1CC(C2CCCCC2)CN(S(=O)(=O)c2ccc(Br)s2)C1
InChIInChI=1S/C16H22BrNO4S2/c17-14-6-7-15(23-14)24(21,22)18-9-12(8-13(10-18)16(19)20)11-4-2-1-3-5-11/h6-7,11-13H,1-5,8-10H2,(H,19,20)
InChIKeyCFZQMRUXKCOIFK-UHFFFAOYSA-N
XLogP3.80
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.39
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(5-bromothiophen-2-yl)sulfonyl-5-cyclohexylpiperidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromothiophen-2-yl)sulfonyl-5-cyclohexylpiperidine-3-carboxylic acid?
The IUPAC name of 1-(5-bromothiophen-2-yl)sulfonyl-5-cyclohexylpiperidine-3-carboxylic acid (CID 166793986) is 1-(5-bromothiophen-2-yl)sulfonyl-5-cyclohexylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-(5-bromothiophen-2-yl)sulfonyl-5-cyclohexylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-(5-bromothiophen-2-yl)sulfonyl-5-cyclohexylpiperidine-3-carboxylic acid is O=C(O)C1CC(C2CCCCC2)CN(S(=O)(=O)c2ccc(Br)s2)C1.
What is the InChIKey of 1-(5-bromothiophen-2-yl)sulfonyl-5-cyclohexylpiperidine-3-carboxylic acid?
The InChIKey is CFZQMRUXKCOIFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO4S2/c17-14-6-7-15(23-14)24(21,22)18-9-12(8-13(10-18)16(19)20)11-4-2-1-3-5-11/h6-7,11-13H,1-5,8-10H2,(H,19,20).
What are the key properties of 1-(5-bromothiophen-2-yl)sulfonyl-5-cyclohexylpiperidine-3-carboxylic acid?
1-(5-bromothiophen-2-yl)sulfonyl-5-cyclohexylpiperidine-3-carboxylic acid has a molecular weight of 436.39 g/mol, XLogP of 3.80, 4 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)sulfonyl-5-cyclohexylpiperidine-3-carboxylic acid is sourced from PubChem (CID 166793986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).