S-[2-[4-[(5-chloronaphthalen-2-yl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate

C20H16ClNO4S2 — CID 11553823

IUPACS-[2-[4-[(5-chloronaphthalen-2-yl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate
SMILESCC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc3c(Cl)cccc3c2)cc1
InChIInChI=1S/C20H16ClNO4S2/c1-13(23)27-12-20(24)14-5-7-16(8-6-14)22-28(25,26)17-9-10-18-15(11-17)3-2-4-19(18)21/h2-11,22H,12H2,1H3
InChIKeyHXQLWKAGQFQWGP-UHFFFAOYSA-N
MW433.94 g/mol
LogP4.76
Rot. Bonds6

About S-[2-[4-[(5-chloronaphthalen-2-yl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate

S-[2-[4-[(5-chloronaphthalen-2-yl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate (PubChem CID 11553823) has the molecular formula C20H16ClNO4S2 and a molecular weight of 433.94 g/mol. Its IUPAC name is S-[2-[4-[(5-chloronaphthalen-2-yl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-[4-[(5-chloronaphthalen-2-yl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate
PubChem CID11553823
Molecular FormulaC20H16ClNO4S2
Molecular Weight433.94 g/mol
Exact Mass433.02
IUPAC NameS-[2-[4-[(5-chloronaphthalen-2-yl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate
SMILESCC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc3c(Cl)cccc3c2)cc1
InChIInChI=1S/C20H16ClNO4S2/c1-13(23)27-12-20(24)14-5-7-16(8-6-14)22-28(25,26)17-9-10-18-15(11-17)3-2-4-19(18)21/h2-11,22H,12H2,1H3
InChIKeyHXQLWKAGQFQWGP-UHFFFAOYSA-N
XLogP4.76
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.94
LogP ≤ 54.76
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-[(3-fluorophenyl)sulfamoyl]phenyl]-2-oxoethyl] ethanethioate
CID 11689172
S-[2-oxo-2-[4-[(4-thiophen-2-ylphenyl)sulfonylamino]phenyl]ethyl] ethanethioate
CID 58599182
S-[2-[4-[(4-fluoro-3-methylphenyl)sulfamoyl]phenyl]-2-oxoethyl] ethanethioate
CID 11603343
S-[2-oxo-2-[4-(pyrimidin-5-ylsulfonylamino)phenyl]ethyl] ethanethioate
CID 11624484
S-[2-[4-[[4-(3-iodo-5-methylphenyl)phenyl]sulfonylamino]phenyl]-2-oxoethyl] ethanethioate
CID 89220456
S-[2-[4-(2-naphthalen-1-ylethylsulfamoyl)phenyl]-2-oxoethyl] ethanethioate
CID 11597106
S-[2-oxo-2-[4-[[3-(trifluoromethyl)-2,3-dihydro-1H-inden-5-yl]sulfonylamino]phenyl]ethyl] ethanethioate
CID 11547054
S-[2-[4-(1-benzothiophen-3-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate
CID 11718384
S-[2-[4-[(1,2-dimethylimidazol-4-yl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate
CID 11559682
S-[2-[4-[2-(6-chloronaphthalen-2-yl)ethylsulfamoyl]phenyl]-2-oxoethyl] ethanethioate
CID 11583481
3-chloro-N-[4-(2-sulfanylacetyl)phenyl]benzenesulfonamide
CID 87731949
N-(4-butanoylphenyl)-4-chlorobenzenesulfonamide
CID 3727676

Frequently Asked Questions

What is the IUPAC name of S-[2-[4-[(5-chloronaphthalen-2-yl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate?
The IUPAC name of S-[2-[4-[(5-chloronaphthalen-2-yl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate (CID 11553823) is S-[2-[4-[(5-chloronaphthalen-2-yl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate.
What is the SMILES notation for S-[2-[4-[(5-chloronaphthalen-2-yl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate?
The canonical SMILES for S-[2-[4-[(5-chloronaphthalen-2-yl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate is CC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc3c(Cl)cccc3c2)cc1.
What is the InChIKey of S-[2-[4-[(5-chloronaphthalen-2-yl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate?
The InChIKey is HXQLWKAGQFQWGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClNO4S2/c1-13(23)27-12-20(24)14-5-7-16(8-6-14)22-28(25,26)17-9-10-18-15(11-17)3-2-4-19(18)21/h2-11,22H,12H2,1H3.
What are the key properties of S-[2-[4-[(5-chloronaphthalen-2-yl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate?
S-[2-[4-[(5-chloronaphthalen-2-yl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate has a molecular weight of 433.94 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[4-[(5-chloronaphthalen-2-yl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate is sourced from PubChem (CID 11553823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).