S-[2-[4-[2-(6-chloronaphthalen-2-yl)ethylsulfamoyl]phenyl]-2-oxoethyl] ethanethioate

C22H20ClNO4S2 — CID 11583481

IUPACS-[2-[4-[2-(6-chloronaphthalen-2-yl)ethylsulfamoyl]phenyl]-2-oxoethyl] ethanethioate
SMILESCC(=O)SCC(=O)c1ccc(S(=O)(=O)NCCc2ccc3cc(Cl)ccc3c2)cc1
InChIInChI=1S/C22H20ClNO4S2/c1-15(25)29-14-22(26)17-5-8-21(9-6-17)30(27,28)24-11-10-16-2-3-19-13-20(23)7-4-18(19)12-16/h2-9,12-13,24H,10-11,14H2,1H3
InChIKeyPPVPTMORXAPSRI-UHFFFAOYSA-N
MW461.99 g/mol
LogP4.48
Rot. Bonds8

About S-[2-[4-[2-(6-chloronaphthalen-2-yl)ethylsulfamoyl]phenyl]-2-oxoethyl] ethanethioate

S-[2-[4-[2-(6-chloronaphthalen-2-yl)ethylsulfamoyl]phenyl]-2-oxoethyl] ethanethioate (PubChem CID 11583481) has the molecular formula C22H20ClNO4S2 and a molecular weight of 461.99 g/mol. Its IUPAC name is S-[2-[4-[2-(6-chloronaphthalen-2-yl)ethylsulfamoyl]phenyl]-2-oxoethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-[4-[2-(6-chloronaphthalen-2-yl)ethylsulfamoyl]phenyl]-2-oxoethyl] ethanethioate
PubChem CID11583481
Molecular FormulaC22H20ClNO4S2
Molecular Weight461.99 g/mol
Exact Mass461.05
IUPAC NameS-[2-[4-[2-(6-chloronaphthalen-2-yl)ethylsulfamoyl]phenyl]-2-oxoethyl] ethanethioate
SMILESCC(=O)SCC(=O)c1ccc(S(=O)(=O)NCCc2ccc3cc(Cl)ccc3c2)cc1
InChIInChI=1S/C22H20ClNO4S2/c1-15(25)29-14-22(26)17-5-8-21(9-6-17)30(27,28)24-11-10-16-2-3-19-13-20(23)7-4-18(19)12-16/h2-9,12-13,24H,10-11,14H2,1H3
InChIKeyPPVPTMORXAPSRI-UHFFFAOYSA-N
XLogP4.48
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.99
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze S-[2-[4-[2-(6-chloronaphthalen-2-yl)ethylsulfamoyl]phenyl]-2-oxoethyl] ethanethioate 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

S-[2-[4-(2-naphthalen-1-ylethylsulfamoyl)phenyl]-2-oxoethyl] ethanethioate
CID 11597106
S-[2-[4-[2-(2-hydroxy-5-methoxyphenyl)ethylsulfamoyl]phenyl]-2-oxoethyl] ethanethioate
CID 59779098
ethyl 4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]benzoate
CID 12945833
2-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]-2-sulfinylacetic acid
CID 88510745
S-[2-[4-[(5-chloronaphthalen-2-yl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate
CID 11553823
S-[2-[3-(2-naphthalen-1-ylethylsulfamoyl)phenyl]-2-oxoethyl] ethanethioate
CID 11553688
4-chloro-N-[2-(3-fluoro-4-hydroxyphenyl)ethyl]benzenesulfonamide
CID 70357784
4-chloro-N-[2-(4-ethylphenyl)ethyl]benzenesulfonamide
CID 3749780
4-chloro-N-[2-[4-(piperidine-1-carbonyl)phenyl]ethyl]benzenesulfonamide
CID 54037896
S-[2-[4-[(3-fluorophenyl)sulfamoyl]phenyl]-2-oxoethyl] ethanethioate
CID 11689172
ethyl 5-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-1-benzofuran-2-carboxylate
CID 14476291
3-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]propanoic acid
CID 19388113

Frequently Asked Questions

What is the IUPAC name of S-[2-[4-[2-(6-chloronaphthalen-2-yl)ethylsulfamoyl]phenyl]-2-oxoethyl] ethanethioate?
The IUPAC name of S-[2-[4-[2-(6-chloronaphthalen-2-yl)ethylsulfamoyl]phenyl]-2-oxoethyl] ethanethioate (CID 11583481) is S-[2-[4-[2-(6-chloronaphthalen-2-yl)ethylsulfamoyl]phenyl]-2-oxoethyl] ethanethioate.
What is the SMILES notation for S-[2-[4-[2-(6-chloronaphthalen-2-yl)ethylsulfamoyl]phenyl]-2-oxoethyl] ethanethioate?
The canonical SMILES for S-[2-[4-[2-(6-chloronaphthalen-2-yl)ethylsulfamoyl]phenyl]-2-oxoethyl] ethanethioate is CC(=O)SCC(=O)c1ccc(S(=O)(=O)NCCc2ccc3cc(Cl)ccc3c2)cc1.
What is the InChIKey of S-[2-[4-[2-(6-chloronaphthalen-2-yl)ethylsulfamoyl]phenyl]-2-oxoethyl] ethanethioate?
The InChIKey is PPVPTMORXAPSRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClNO4S2/c1-15(25)29-14-22(26)17-5-8-21(9-6-17)30(27,28)24-11-10-16-2-3-19-13-20(23)7-4-18(19)12-16/h2-9,12-13,24H,10-11,14H2,1H3.
What are the key properties of S-[2-[4-[2-(6-chloronaphthalen-2-yl)ethylsulfamoyl]phenyl]-2-oxoethyl] ethanethioate?
S-[2-[4-[2-(6-chloronaphthalen-2-yl)ethylsulfamoyl]phenyl]-2-oxoethyl] ethanethioate has a molecular weight of 461.99 g/mol, XLogP of 4.48, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[4-[2-(6-chloronaphthalen-2-yl)ethylsulfamoyl]phenyl]-2-oxoethyl] ethanethioate is sourced from PubChem (CID 11583481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).