ethyl 1-(4-pentylphenyl)sulfonylpiperidine-3-carboxylate

C19H29NO4S — CID 3838247

IUPACethyl 1-(4-pentylphenyl)sulfonylpiperidine-3-carboxylate
SMILESCCCCCc1ccc(S(=O)(=O)N2CCCC(C(=O)OCC)C2)cc1
InChIInChI=1S/C19H29NO4S/c1-3-5-6-8-16-10-12-18(13-11-16)25(22,23)20-14-7-9-17(15-20)19(21)24-4-2/h10-13,17H,3-9,14-15H2,1-2H3
InChIKeyWDAATSVOZVKGIR-UHFFFAOYSA-N
MW367.51 g/mol
LogP3.38
Rot. Bonds8

About ethyl 1-(4-pentylphenyl)sulfonylpiperidine-3-carboxylate

ethyl 1-(4-pentylphenyl)sulfonylpiperidine-3-carboxylate (PubChem CID 3838247) has the molecular formula C19H29NO4S and a molecular weight of 367.51 g/mol. Its IUPAC name is ethyl 1-(4-pentylphenyl)sulfonylpiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-pentylphenyl)sulfonylpiperidine-3-carboxylate
PubChem CID3838247
Molecular FormulaC19H29NO4S
Molecular Weight367.51 g/mol
Exact Mass367.18
IUPAC Nameethyl 1-(4-pentylphenyl)sulfonylpiperidine-3-carboxylate
SMILESCCCCCc1ccc(S(=O)(=O)N2CCCC(C(=O)OCC)C2)cc1
InChIInChI=1S/C19H29NO4S/c1-3-5-6-8-16-10-12-18(13-11-16)25(22,23)20-14-7-9-17(15-20)19(21)24-4-2/h10-13,17H,3-9,14-15H2,1-2H3
InChIKeyWDAATSVOZVKGIR-UHFFFAOYSA-N
XLogP3.38
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.51
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 1-(4-pentylphenyl)sulfonylpiperidine-3-carboxylate 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

Ethyl 1-[(4-methylphenyl)sulfonyl]piperidine-4-carboxylate
CID 818681
ethyl (3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carboxylate
CID 1174585
Ethyl 1-tosylpiperidine-3-carboxylate
CID 2904514
ethyl (3R)-1-(4-piperidin-1-ylsulfonylphenyl)sulfonylpiperidine-3-carboxylate
CID 162365281
ethyl (3R)-1-[4-(dimethylsulfamoyl)phenyl]sulfonylpiperidine-3-carboxylate
CID 162365356
ethyl (3R)-1-[4-(dipropylsulfamoyl)phenyl]sulfonylpiperidine-3-carboxylate
CID 162365376
ethyl (3R)-1-[4-[ethyl(propan-2-yl)sulfamoyl]phenyl]sulfonylpiperidine-3-carboxylate
CID 162365444
ethyl (3R)-1-[4-(diethylsulfamoyl)-3-fluorophenyl]sulfonylpiperidine-3-carboxylate
CID 162365456
ethyl (3R)-1-[4-(diethylaminosulfonimidoyl)phenyl]sulfonylpiperidine-3-carboxylate
CID 162365464
Ethyl 1-naphthalen-2-ylsulfonylpiperidine-3-carboxylate
CID 3785564
1-(4-Methylbenzenesulfonyl)piperidine-3-carboxylic acid
CID 2769960
Ethyl 1-(benzylsulfonyl)piperidine-3-carboxylate
CID 654124

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-pentylphenyl)sulfonylpiperidine-3-carboxylate?
The IUPAC name of ethyl 1-(4-pentylphenyl)sulfonylpiperidine-3-carboxylate (CID 3838247) is ethyl 1-(4-pentylphenyl)sulfonylpiperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-(4-pentylphenyl)sulfonylpiperidine-3-carboxylate?
The canonical SMILES for ethyl 1-(4-pentylphenyl)sulfonylpiperidine-3-carboxylate is CCCCCc1ccc(S(=O)(=O)N2CCCC(C(=O)OCC)C2)cc1.
What is the InChIKey of ethyl 1-(4-pentylphenyl)sulfonylpiperidine-3-carboxylate?
The InChIKey is WDAATSVOZVKGIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO4S/c1-3-5-6-8-16-10-12-18(13-11-16)25(22,23)20-14-7-9-17(15-20)19(21)24-4-2/h10-13,17H,3-9,14-15H2,1-2H3.
What are the key properties of ethyl 1-(4-pentylphenyl)sulfonylpiperidine-3-carboxylate?
ethyl 1-(4-pentylphenyl)sulfonylpiperidine-3-carboxylate has a molecular weight of 367.51 g/mol, XLogP of 3.38, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-pentylphenyl)sulfonylpiperidine-3-carboxylate is sourced from PubChem (CID 3838247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).