(4-oxo-4-thiophen-2-ylbutyl) 3-piperidin-1-ylsulfonylbenzoate

C20H23NO5S2 — CID 7700197

IUPAC(4-oxo-4-thiophen-2-ylbutyl) 3-piperidin-1-ylsulfonylbenzoate
SMILESO=C(OCCCC(=O)c1cccs1)c1cccc(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C20H23NO5S2/c22-18(19-10-6-14-27-19)9-5-13-26-20(23)16-7-4-8-17(15-16)28(24,25)21-11-2-1-3-12-21/h4,6-8,10,14-15H,1-3,5,9,11-13H2
InChIKeyQXBXBPMVHUHBQN-UHFFFAOYSA-N
MW421.54 g/mol
LogP3.74
Rot. Bonds8

About (4-oxo-4-thiophen-2-ylbutyl) 3-piperidin-1-ylsulfonylbenzoate

(4-oxo-4-thiophen-2-ylbutyl) 3-piperidin-1-ylsulfonylbenzoate (PubChem CID 7700197) has the molecular formula C20H23NO5S2 and a molecular weight of 421.54 g/mol. Its IUPAC name is (4-oxo-4-thiophen-2-ylbutyl) 3-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name(4-oxo-4-thiophen-2-ylbutyl) 3-piperidin-1-ylsulfonylbenzoate
PubChem CID7700197
Molecular FormulaC20H23NO5S2
Molecular Weight421.54 g/mol
Exact Mass421.10
IUPAC Name(4-oxo-4-thiophen-2-ylbutyl) 3-piperidin-1-ylsulfonylbenzoate
SMILESO=C(OCCCC(=O)c1cccs1)c1cccc(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C20H23NO5S2/c22-18(19-10-6-14-27-19)9-5-13-26-20(23)16-7-4-8-17(15-16)28(24,25)21-11-2-1-3-12-21/h4,6-8,10,14-15H,1-3,5,9,11-13H2
InChIKeyQXBXBPMVHUHBQN-UHFFFAOYSA-N
XLogP3.74
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (4-oxo-4-thiophen-2-ylbutyl) 3-piperidin-1-ylsulfonylbenzoate with MolForge

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

Launch Full Analysis

Related Compounds

[4-(4-fluorophenyl)-4-oxobutyl] 3-(azepan-1-ylsulfonyl)benzoate
CID 2545152
(2-oxo-2-thiophen-2-ylethyl) 4-(azepan-1-ylsulfonyl)benzoate
CID 2557954
2-phenylethyl 3-piperidin-1-ylsulfonylbenzoate
CID 55334950
[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 3297690
(4-oxo-4-thiophen-2-ylbutyl) 3-acetamidobenzoate
CID 7842385
N-(2-ethoxy-5-piperidin-1-ylsulfonylphenyl)-5-oxo-5-thiophen-2-ylpentanamide
CID 30748289
2-(4-ethoxyphenoxy)ethyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 7699653
[2-(4-ethylphenyl)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 2510979
2-amino-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 82092572
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 4038938
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 2510945
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 16521918

Frequently Asked Questions

What is the IUPAC name of (4-oxo-4-thiophen-2-ylbutyl) 3-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of (4-oxo-4-thiophen-2-ylbutyl) 3-piperidin-1-ylsulfonylbenzoate (CID 7700197) is (4-oxo-4-thiophen-2-ylbutyl) 3-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for (4-oxo-4-thiophen-2-ylbutyl) 3-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for (4-oxo-4-thiophen-2-ylbutyl) 3-piperidin-1-ylsulfonylbenzoate is O=C(OCCCC(=O)c1cccs1)c1cccc(S(=O)(=O)N2CCCCC2)c1.
What is the InChIKey of (4-oxo-4-thiophen-2-ylbutyl) 3-piperidin-1-ylsulfonylbenzoate?
The InChIKey is QXBXBPMVHUHBQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO5S2/c22-18(19-10-6-14-27-19)9-5-13-26-20(23)16-7-4-8-17(15-16)28(24,25)21-11-2-1-3-12-21/h4,6-8,10,14-15H,1-3,5,9,11-13H2.
What are the key properties of (4-oxo-4-thiophen-2-ylbutyl) 3-piperidin-1-ylsulfonylbenzoate?
(4-oxo-4-thiophen-2-ylbutyl) 3-piperidin-1-ylsulfonylbenzoate has a molecular weight of 421.54 g/mol, XLogP of 3.74, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-4-thiophen-2-ylbutyl) 3-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 7700197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).