[2-ethoxy-4-(piperidine-1-carbothioyl)phenyl] 4-chlorobenzenesulfonate

C20H22ClNO4S2 — CID 2300829

IUPAC[2-ethoxy-4-(piperidine-1-carbothioyl)phenyl] 4-chlorobenzenesulfonate
SMILESCCOc1cc(C(=S)N2CCCCC2)ccc1OS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H22ClNO4S2/c1-2-25-19-14-15(20(27)22-12-4-3-5-13-22)6-11-18(19)26-28(23,24)17-9-7-16(21)8-10-17/h6-11,14H,2-5,12-13H2,1H3
InChIKeyCYYONMRKDWZZKA-UHFFFAOYSA-N
MW439.99 g/mol
LogP4.67
Rot. Bonds6

About [2-ethoxy-4-(piperidine-1-carbothioyl)phenyl] 4-chlorobenzenesulfonate

[2-ethoxy-4-(piperidine-1-carbothioyl)phenyl] 4-chlorobenzenesulfonate (PubChem CID 2300829) has the molecular formula C20H22ClNO4S2 and a molecular weight of 439.99 g/mol. Its IUPAC name is [2-ethoxy-4-(piperidine-1-carbothioyl)phenyl] 4-chlorobenzenesulfonate.

Molecular Properties

Compound Name[2-ethoxy-4-(piperidine-1-carbothioyl)phenyl] 4-chlorobenzenesulfonate
PubChem CID2300829
Molecular FormulaC20H22ClNO4S2
Molecular Weight439.99 g/mol
Exact Mass439.07
IUPAC Name[2-ethoxy-4-(piperidine-1-carbothioyl)phenyl] 4-chlorobenzenesulfonate
SMILESCCOc1cc(C(=S)N2CCCCC2)ccc1OS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H22ClNO4S2/c1-2-25-19-14-15(20(27)22-12-4-3-5-13-22)6-11-18(19)26-28(23,24)17-9-7-16(21)8-10-17/h6-11,14H,2-5,12-13H2,1H3
InChIKeyCYYONMRKDWZZKA-UHFFFAOYSA-N
XLogP4.67
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.99
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze [2-ethoxy-4-(piperidine-1-carbothioyl)phenyl] 4-chlorobenzenesulfonate 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

2-Methoxy-5-(4-morpholinylcarbothioyl)phenyl 4-methoxybenzenesulfonate
CID 1796830
2-Methoxy-6-(4-morpholinylcarbothioyl)phenyl 4-chlorobenzenesulfonate
CID 1796854
2,6-Dimethoxy-4-(4-morpholinylcarbothioyl)phenyl 4-chlorobenzenesulfonate
CID 1796878
1-[(3-Ethoxy-4-methoxyphenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazine
CID 2168223
2-Ethoxy-4-(4-morpholinylcarbonothioyl)phenyl 4-bromobenzenesulfonate
CID 2175294
Toluene-4-sulfonic acid 2-methoxy-4-(morpholine-4-carbothioyl)-phenyl ester
CID 2248850
2-Ethoxy-4-(4-morpholinylcarbonothioyl)phenyl 4-methoxybenzenesulfonate
CID 2271797
1-(4-Chlorophenyl)sulfonyl-4-[(4-ethoxyphenyl)methyl]piperazine
CID 1122447
2-Ethoxy-4-(4-morpholinylcarbothioyl)phenyl benzenesulfonate
CID 1796825
2-Ethoxy-4-(1-piperidinylcarbonothioyl)phenyl 4-bromobenzenesulfonate
CID 2174694
Toluene-4-sulfonic acid 2-ethoxy-4-(morpholine-4-carbothioyl)-phenyl ester
CID 2267426
2-Methoxy-4-(4-morpholinylcarbonothioyl)phenyl 4-chlorobenzenesulfonate
CID 2269255

Frequently Asked Questions

What is the IUPAC name of [2-ethoxy-4-(piperidine-1-carbothioyl)phenyl] 4-chlorobenzenesulfonate?
The IUPAC name of [2-ethoxy-4-(piperidine-1-carbothioyl)phenyl] 4-chlorobenzenesulfonate (CID 2300829) is [2-ethoxy-4-(piperidine-1-carbothioyl)phenyl] 4-chlorobenzenesulfonate.
What is the SMILES notation for [2-ethoxy-4-(piperidine-1-carbothioyl)phenyl] 4-chlorobenzenesulfonate?
The canonical SMILES for [2-ethoxy-4-(piperidine-1-carbothioyl)phenyl] 4-chlorobenzenesulfonate is CCOc1cc(C(=S)N2CCCCC2)ccc1OS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of [2-ethoxy-4-(piperidine-1-carbothioyl)phenyl] 4-chlorobenzenesulfonate?
The InChIKey is CYYONMRKDWZZKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO4S2/c1-2-25-19-14-15(20(27)22-12-4-3-5-13-22)6-11-18(19)26-28(23,24)17-9-7-16(21)8-10-17/h6-11,14H,2-5,12-13H2,1H3.
What are the key properties of [2-ethoxy-4-(piperidine-1-carbothioyl)phenyl] 4-chlorobenzenesulfonate?
[2-ethoxy-4-(piperidine-1-carbothioyl)phenyl] 4-chlorobenzenesulfonate has a molecular weight of 439.99 g/mol, XLogP of 4.67, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethoxy-4-(piperidine-1-carbothioyl)phenyl] 4-chlorobenzenesulfonate is sourced from PubChem (CID 2300829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).