butyl 4-(4-piperidin-1-ylphenyl)sulfonylbenzoate

C22H27NO4S — CID 21178229

IUPACbutyl 4-(4-piperidin-1-ylphenyl)sulfonylbenzoate
SMILESCCCCOC(=O)c1ccc(S(=O)(=O)c2ccc(N3CCCCC3)cc2)cc1
InChIInChI=1S/C22H27NO4S/c1-2-3-17-27-22(24)18-7-11-20(12-8-18)28(25,26)21-13-9-19(10-14-21)23-15-5-4-6-16-23/h7-14H,2-6,15-17H2,1H3
InChIKeyBLYJMYDABFCFRS-UHFFFAOYSA-N
MW401.53 g/mol
LogP4.47
Rot. Bonds7

About butyl 4-(4-piperidin-1-ylphenyl)sulfonylbenzoate

butyl 4-(4-piperidin-1-ylphenyl)sulfonylbenzoate (PubChem CID 21178229) has the molecular formula C22H27NO4S and a molecular weight of 401.53 g/mol. Its IUPAC name is butyl 4-(4-piperidin-1-ylphenyl)sulfonylbenzoate.

Molecular Properties

Compound Namebutyl 4-(4-piperidin-1-ylphenyl)sulfonylbenzoate
PubChem CID21178229
Molecular FormulaC22H27NO4S
Molecular Weight401.53 g/mol
Exact Mass401.17
IUPAC Namebutyl 4-(4-piperidin-1-ylphenyl)sulfonylbenzoate
SMILESCCCCOC(=O)c1ccc(S(=O)(=O)c2ccc(N3CCCCC3)cc2)cc1
InChIInChI=1S/C22H27NO4S/c1-2-3-17-27-22(24)18-7-11-20(12-8-18)28(25,26)21-13-9-19(10-14-21)23-15-5-4-6-16-23/h7-14H,2-6,15-17H2,1H3
InChIKeyBLYJMYDABFCFRS-UHFFFAOYSA-N
XLogP4.47
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

butyl 4-[[4-[(4-pyrrolidin-1-ylphenyl)diazenyl]phenyl]diazenyl]benzoate
CID 129101711
hexyl 4-[[4-[(4-piperidin-1-ylphenyl)diazenyl]phenyl]diazenyl]benzoate
CID 157055186
pentyl 4-[[4-[(4-pyrrolidin-1-ylphenyl)diazenyl]phenyl]diazenyl]benzoate
CID 168747292
2-(4-piperidin-1-ylbenzoyl)oxyethanesulfonic acid
CID 129061932
butyl 4-(4-ethylpiperidin-1-yl)benzoate
CID 156711589
butyl 4-piperazin-1-ylbenzoate;ethyl 4-piperazin-1-ylbenzoate
CID 158696483
butyl 4-sulfamoylbenzoate
CID 23274639
(4-butoxycarbonylphenyl) piperidine-1-carboxylate
CID 13371959
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
ethyl 4-[4,8,11-tris(4-ethoxycarbonylphenyl)-1,4,8,11-tetrazacyclotetradec-1-yl]benzoate
CID 134540950
butyl 4-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]benzoate
CID 13135953
propyl 4-pyrrolidin-1-ylsulfonylbenzoate
CID 154024928

Frequently Asked Questions

What is the IUPAC name of butyl 4-(4-piperidin-1-ylphenyl)sulfonylbenzoate?
The IUPAC name of butyl 4-(4-piperidin-1-ylphenyl)sulfonylbenzoate (CID 21178229) is butyl 4-(4-piperidin-1-ylphenyl)sulfonylbenzoate.
What is the SMILES notation for butyl 4-(4-piperidin-1-ylphenyl)sulfonylbenzoate?
The canonical SMILES for butyl 4-(4-piperidin-1-ylphenyl)sulfonylbenzoate is CCCCOC(=O)c1ccc(S(=O)(=O)c2ccc(N3CCCCC3)cc2)cc1.
What is the InChIKey of butyl 4-(4-piperidin-1-ylphenyl)sulfonylbenzoate?
The InChIKey is BLYJMYDABFCFRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO4S/c1-2-3-17-27-22(24)18-7-11-20(12-8-18)28(25,26)21-13-9-19(10-14-21)23-15-5-4-6-16-23/h7-14H,2-6,15-17H2,1H3.
What are the key properties of butyl 4-(4-piperidin-1-ylphenyl)sulfonylbenzoate?
butyl 4-(4-piperidin-1-ylphenyl)sulfonylbenzoate has a molecular weight of 401.53 g/mol, XLogP of 4.47, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-(4-piperidin-1-ylphenyl)sulfonylbenzoate is sourced from PubChem (CID 21178229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).