S-[2-[4-[(3,4-dichlorophenyl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate

C16H13Cl2NO4S2 — CID 11362090

IUPACS-[2-[4-[(3,4-dichlorophenyl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate
SMILESCC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C16H13Cl2NO4S2/c1-10(20)24-9-16(21)11-2-4-12(5-3-11)19-25(22,23)13-6-7-14(17)15(18)8-13/h2-8,19H,9H2,1H3
InChIKeyBUYDNRQFJOQGTP-UHFFFAOYSA-N
MW418.32 g/mol
LogP4.26
Rot. Bonds6

About S-[2-[4-[(3,4-dichlorophenyl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate

S-[2-[4-[(3,4-dichlorophenyl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate (PubChem CID 11362090) has the molecular formula C16H13Cl2NO4S2 and a molecular weight of 418.32 g/mol. Its IUPAC name is S-[2-[4-[(3,4-dichlorophenyl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-[4-[(3,4-dichlorophenyl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate
PubChem CID11362090
Molecular FormulaC16H13Cl2NO4S2
Molecular Weight418.32 g/mol
Exact Mass416.97
IUPAC NameS-[2-[4-[(3,4-dichlorophenyl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate
SMILESCC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C16H13Cl2NO4S2/c1-10(20)24-9-16(21)11-2-4-12(5-3-11)19-25(22,23)13-6-7-14(17)15(18)8-13/h2-8,19H,9H2,1H3
InChIKeyBUYDNRQFJOQGTP-UHFFFAOYSA-N
XLogP4.26
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.32
LogP ≤ 54.26
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-[(4-chlorophenyl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate
CID 11406470
S-[2-[4-[(3-fluorophenyl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate
CID 11501517
S-[2-[4-[(2-chlorophenyl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate
CID 11574525
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
S-[2-[4-[(3-chlorophenyl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate
CID 44571772
Cambridge id 5918131
CID 1101031
2-[4-(4-Chloro-benzenesulfonylamino)-phenyl]-2-oxoethyl ethyl trithiocarbonate
CID 24894776
2-[3-(4-Chloro-benzenesulfonylamino)-phenyl]-2-oxoethyl ethyl trithiocarbonate
CID 24895006
N-(4-benzoylphenyl)-3-chlorobenzenesulfonamide
CID 134133105
2-[4-[(3,4-dichlorophenyl)sulfonylamino]phenyl]-N-methylsulfonylacetamide
CID 155546929

Frequently Asked Questions

What is the IUPAC name of S-[2-[4-[(3,4-dichlorophenyl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate?
The IUPAC name of S-[2-[4-[(3,4-dichlorophenyl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate (CID 11362090) is S-[2-[4-[(3,4-dichlorophenyl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate.
What is the SMILES notation for S-[2-[4-[(3,4-dichlorophenyl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate?
The canonical SMILES for S-[2-[4-[(3,4-dichlorophenyl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate is CC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of S-[2-[4-[(3,4-dichlorophenyl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate?
The InChIKey is BUYDNRQFJOQGTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2NO4S2/c1-10(20)24-9-16(21)11-2-4-12(5-3-11)19-25(22,23)13-6-7-14(17)15(18)8-13/h2-8,19H,9H2,1H3.
What are the key properties of S-[2-[4-[(3,4-dichlorophenyl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate?
S-[2-[4-[(3,4-dichlorophenyl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate has a molecular weight of 418.32 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[4-[(3,4-dichlorophenyl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate is sourced from PubChem (CID 11362090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).