S-[2-[3-(2-naphthalen-1-ylethylsulfamoyl)phenyl]-2-oxoethyl] ethanethioate

C22H21NO4S2 — CID 11553688

IUPACS-[2-[3-(2-naphthalen-1-ylethylsulfamoyl)phenyl]-2-oxoethyl] ethanethioate
SMILESCC(=O)SCC(=O)c1cccc(S(=O)(=O)NCCc2cccc3ccccc23)c1
InChIInChI=1S/C22H21NO4S2/c1-16(24)28-15-22(25)19-9-5-10-20(14-19)29(26,27)23-13-12-18-8-4-7-17-6-2-3-11-21(17)18/h2-11,14,23H,12-13,15H2,1H3
InChIKeyMRNKTFLKIRSQHC-UHFFFAOYSA-N
MW427.55 g/mol
LogP3.82
Rot. Bonds8

About S-[2-[3-(2-naphthalen-1-ylethylsulfamoyl)phenyl]-2-oxoethyl] ethanethioate

S-[2-[3-(2-naphthalen-1-ylethylsulfamoyl)phenyl]-2-oxoethyl] ethanethioate (PubChem CID 11553688) has the molecular formula C22H21NO4S2 and a molecular weight of 427.55 g/mol. Its IUPAC name is S-[2-[3-(2-naphthalen-1-ylethylsulfamoyl)phenyl]-2-oxoethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-[3-(2-naphthalen-1-ylethylsulfamoyl)phenyl]-2-oxoethyl] ethanethioate
PubChem CID11553688
Molecular FormulaC22H21NO4S2
Molecular Weight427.55 g/mol
Exact Mass427.09
IUPAC NameS-[2-[3-(2-naphthalen-1-ylethylsulfamoyl)phenyl]-2-oxoethyl] ethanethioate
SMILESCC(=O)SCC(=O)c1cccc(S(=O)(=O)NCCc2cccc3ccccc23)c1
InChIInChI=1S/C22H21NO4S2/c1-16(24)28-15-22(25)19-9-5-10-20(14-19)29(26,27)23-13-12-18-8-4-7-17-6-2-3-11-21(17)18/h2-11,14,23H,12-13,15H2,1H3
InChIKeyMRNKTFLKIRSQHC-UHFFFAOYSA-N
XLogP3.82
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

S-[2-[4-(2-naphthalen-1-ylethylsulfamoyl)phenyl]-2-oxoethyl] ethanethioate
CID 11597106
S-[2-[3-(2-naphthalen-1-ylethylamino)sulfanylphenyl]-2-oxoethyl] ethanethioate
CID 143157673
N-(2-naphthalen-1-ylethyl)-3-(propan-2-ylsulfamoyl)benzamide
CID 46461593
S-[2-[4-[2-(2-hydroxy-5-methoxyphenyl)ethylsulfamoyl]phenyl]-2-oxoethyl] ethanethioate
CID 59779098
3-acetyl-N-[2-(2,4-dimethylphenyl)ethyl]benzenesulfonamide
CID 48629818
3-[2-[2-(trifluoromethyl)phenyl]ethylsulfamoyl]benzoic acid
CID 167955743
3-acetyl-N-[2-(2-methyl-1H-imidazol-5-yl)ethyl]benzenesulfonamide
CID 110666629
S-[2-[4-[2-(6-chloronaphthalen-2-yl)ethylsulfamoyl]phenyl]-2-oxoethyl] ethanethioate
CID 11583481
S-[2-[3-[(6-chloro-5,6,7,8-tetrahydronaphthalen-2-yl)methylsulfamoyl]phenyl]-2-oxoethyl] ethanethioate
CID 11633832
3-acetyl-N-[2-(4-ethylphenyl)ethyl]benzenesulfonamide
CID 110787259
N-tert-butyl-3-[2-(1H-indol-3-yl)ethylsulfamoyl]benzamide
CID 109065045
S-[2-[4-[(5-chloronaphthalen-2-yl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate
CID 11553823

Frequently Asked Questions

What is the IUPAC name of S-[2-[3-(2-naphthalen-1-ylethylsulfamoyl)phenyl]-2-oxoethyl] ethanethioate?
The IUPAC name of S-[2-[3-(2-naphthalen-1-ylethylsulfamoyl)phenyl]-2-oxoethyl] ethanethioate (CID 11553688) is S-[2-[3-(2-naphthalen-1-ylethylsulfamoyl)phenyl]-2-oxoethyl] ethanethioate.
What is the SMILES notation for S-[2-[3-(2-naphthalen-1-ylethylsulfamoyl)phenyl]-2-oxoethyl] ethanethioate?
The canonical SMILES for S-[2-[3-(2-naphthalen-1-ylethylsulfamoyl)phenyl]-2-oxoethyl] ethanethioate is CC(=O)SCC(=O)c1cccc(S(=O)(=O)NCCc2cccc3ccccc23)c1.
What is the InChIKey of S-[2-[3-(2-naphthalen-1-ylethylsulfamoyl)phenyl]-2-oxoethyl] ethanethioate?
The InChIKey is MRNKTFLKIRSQHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO4S2/c1-16(24)28-15-22(25)19-9-5-10-20(14-19)29(26,27)23-13-12-18-8-4-7-17-6-2-3-11-21(17)18/h2-11,14,23H,12-13,15H2,1H3.
What are the key properties of S-[2-[3-(2-naphthalen-1-ylethylsulfamoyl)phenyl]-2-oxoethyl] ethanethioate?
S-[2-[3-(2-naphthalen-1-ylethylsulfamoyl)phenyl]-2-oxoethyl] ethanethioate has a molecular weight of 427.55 g/mol, XLogP of 3.82, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[3-(2-naphthalen-1-ylethylsulfamoyl)phenyl]-2-oxoethyl] ethanethioate is sourced from PubChem (CID 11553688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).