ethyl 4-(4-pentylpiperazin-1-yl)sulfonylbenzoate

C18H28N2O4S — CID 78821246

IUPACethyl 4-(4-pentylpiperazin-1-yl)sulfonylbenzoate
SMILESCCCCCN1CCN(S(=O)(=O)c2ccc(C(=O)OCC)cc2)CC1
InChIInChI=1S/C18H28N2O4S/c1-3-5-6-11-19-12-14-20(15-13-19)25(22,23)17-9-7-16(8-10-17)18(21)24-4-2/h7-10H,3-6,11-15H2,1-2H3
InChIKeyFLHWKBRBMSNMJL-UHFFFAOYSA-N
MW368.50 g/mol
LogP2.36
Rot. Bonds8

About ethyl 4-(4-pentylpiperazin-1-yl)sulfonylbenzoate

ethyl 4-(4-pentylpiperazin-1-yl)sulfonylbenzoate (PubChem CID 78821246) has the molecular formula C18H28N2O4S and a molecular weight of 368.50 g/mol. Its IUPAC name is ethyl 4-(4-pentylpiperazin-1-yl)sulfonylbenzoate.

Molecular Properties

Compound Nameethyl 4-(4-pentylpiperazin-1-yl)sulfonylbenzoate
PubChem CID78821246
Molecular FormulaC18H28N2O4S
Molecular Weight368.50 g/mol
Exact Mass368.18
IUPAC Nameethyl 4-(4-pentylpiperazin-1-yl)sulfonylbenzoate
SMILESCCCCCN1CCN(S(=O)(=O)c2ccc(C(=O)OCC)cc2)CC1
InChIInChI=1S/C18H28N2O4S/c1-3-5-6-11-19-12-14-20(15-13-19)25(22,23)17-9-7-16(8-10-17)18(21)24-4-2/h7-10H,3-6,11-15H2,1-2H3
InChIKeyFLHWKBRBMSNMJL-UHFFFAOYSA-N
XLogP2.36
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 4-(4-pentylpiperazin-1-yl)sulfonylbenzoate 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 4-[4-[2-oxo-2-(pentylamino)ethyl]piperazin-1-yl]sulfonylbenzoate
CID 8819134
ethyl 4-piperidin-1-ylsulfonylbenzoate
CID 1077892
ethyl 4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]sulfonylbenzoate
CID 26945193
ethyl 4-[4-[3-(4-ethylpiperazin-1-yl)propylcarbamoyl]piperidin-1-yl]sulfonylbenzoate
CID 55660394
ethyl 4-[4-(propylcarbamoyl)piperazin-1-yl]sulfonylbenzoate
CID 4799114
ethyl 4-[4-[2-(2-cyanophenoxy)ethyl]piperazin-1-yl]sulfonylbenzoate
CID 55989089
1-(4-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 2405279
ethyl 4-[4-[2-(dibenzylamino)-2-oxoethyl]piperazin-1-yl]sulfonylbenzoate
CID 4847165
ethyl 4-[4-[(3-carbamoylphenyl)methyl]piperazin-1-yl]sulfonylbenzoate
CID 55634374
ethyl 4-[4-[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl]piperazin-1-yl]sulfonylbenzoate
CID 2458963
ethyl 4-[4-[4-(3-methylbutyl)piperazine-1-carbonyl]piperidin-1-yl]sulfonylbenzoate
CID 55848646
propyl 4-pyrrolidin-1-ylsulfonylbenzoate
CID 154024928

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-pentylpiperazin-1-yl)sulfonylbenzoate?
The IUPAC name of ethyl 4-(4-pentylpiperazin-1-yl)sulfonylbenzoate (CID 78821246) is ethyl 4-(4-pentylpiperazin-1-yl)sulfonylbenzoate.
What is the SMILES notation for ethyl 4-(4-pentylpiperazin-1-yl)sulfonylbenzoate?
The canonical SMILES for ethyl 4-(4-pentylpiperazin-1-yl)sulfonylbenzoate is CCCCCN1CCN(S(=O)(=O)c2ccc(C(=O)OCC)cc2)CC1.
What is the InChIKey of ethyl 4-(4-pentylpiperazin-1-yl)sulfonylbenzoate?
The InChIKey is FLHWKBRBMSNMJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O4S/c1-3-5-6-11-19-12-14-20(15-13-19)25(22,23)17-9-7-16(8-10-17)18(21)24-4-2/h7-10H,3-6,11-15H2,1-2H3.
What are the key properties of ethyl 4-(4-pentylpiperazin-1-yl)sulfonylbenzoate?
ethyl 4-(4-pentylpiperazin-1-yl)sulfonylbenzoate has a molecular weight of 368.50 g/mol, XLogP of 2.36, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-pentylpiperazin-1-yl)sulfonylbenzoate is sourced from PubChem (CID 78821246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).