S-[2-[4-(naphthalen-2-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate

C20H17NO4S2 — CID 11639915

IUPACS-[2-[4-(naphthalen-2-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate
SMILESCC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc3ccccc3c2)cc1
InChIInChI=1S/C20H17NO4S2/c1-14(22)26-13-20(23)16-6-9-18(10-7-16)21-27(24,25)19-11-8-15-4-2-3-5-17(15)12-19/h2-12,21H,13H2,1H3
InChIKeyAXAOPFYBXOTZNV-UHFFFAOYSA-N
MW399.49 g/mol
LogP4.10
Rot. Bonds6

About S-[2-[4-(naphthalen-2-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate

S-[2-[4-(naphthalen-2-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate (PubChem CID 11639915) has the molecular formula C20H17NO4S2 and a molecular weight of 399.49 g/mol. Its IUPAC name is S-[2-[4-(naphthalen-2-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-[4-(naphthalen-2-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate
PubChem CID11639915
Molecular FormulaC20H17NO4S2
Molecular Weight399.49 g/mol
Exact Mass399.06
IUPAC NameS-[2-[4-(naphthalen-2-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate
SMILESCC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc3ccccc3c2)cc1
InChIInChI=1S/C20H17NO4S2/c1-14(22)26-13-20(23)16-6-9-18(10-7-16)21-27(24,25)19-11-8-15-4-2-3-5-17(15)12-19/h2-12,21H,13H2,1H3
InChIKeyAXAOPFYBXOTZNV-UHFFFAOYSA-N
XLogP4.10
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 54.10
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

4'-(4-Aminobenzoyl)biphenyl-4-Sulfonamide
CID 91995964
N-(9,10-Dioxo-9,10-dihydro-phenanthren-2-yl)-4-methyl-benzenesulfonamide
CID 10667311
S-[2-[4-[(3-fluorophenyl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate
CID 11501517
S-[2-[4-[(4-fluorophenyl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate
CID 11588699
S-[2-[4-(benzenesulfonamido)phenyl]-2-oxoethyl] ethanethioate
CID 11638839
S-[2-[4-[(4-methylphenyl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate
CID 11667696
2-Di-[4-methylphenyl-sulfonamido]-9,10-dioxo-9,10-dihydrophenanthrene
CID 11800375
4-[(2-Naphthylsulfonyl)amino]benzamide
CID 2118843
N-[6-(4-Ethyl-phenylsulfanyl)-1-oxo-indan-5-yl]-methanesulfonamide
CID 10594762
N-(1-Oxo-6-p-tolylsulfanyl-indan-5-yl)-methanesulfonamide
CID 10783872
2-(4-Benzenesulfonylamino-phenyl)-2-oxoethyl ethyl trithiocarbonate
CID 24894639
2-Anthraquinonesulfonanilide
CID 344341

Frequently Asked Questions

What is the IUPAC name of S-[2-[4-(naphthalen-2-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate?
The IUPAC name of S-[2-[4-(naphthalen-2-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate (CID 11639915) is S-[2-[4-(naphthalen-2-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate.
What is the SMILES notation for S-[2-[4-(naphthalen-2-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate?
The canonical SMILES for S-[2-[4-(naphthalen-2-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate is CC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc3ccccc3c2)cc1.
What is the InChIKey of S-[2-[4-(naphthalen-2-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate?
The InChIKey is AXAOPFYBXOTZNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO4S2/c1-14(22)26-13-20(23)16-6-9-18(10-7-16)21-27(24,25)19-11-8-15-4-2-3-5-17(15)12-19/h2-12,21H,13H2,1H3.
What are the key properties of S-[2-[4-(naphthalen-2-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate?
S-[2-[4-(naphthalen-2-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate has a molecular weight of 399.49 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[4-(naphthalen-2-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate is sourced from PubChem (CID 11639915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).