S-[2-[4-[(2-chlorophenyl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate

C16H14ClNO4S2 — CID 11574525

IUPACS-[2-[4-[(2-chlorophenyl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate
SMILESCC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccccc2Cl)cc1
InChIInChI=1S/C16H14ClNO4S2/c1-11(19)23-10-15(20)12-6-8-13(9-7-12)18-24(21,22)16-5-3-2-4-14(16)17/h2-9,18H,10H2,1H3
InChIKeyMWWNKJFHQROBKV-UHFFFAOYSA-N
MW383.88 g/mol
LogP3.60
Rot. Bonds6

About S-[2-[4-[(2-chlorophenyl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate

S-[2-[4-[(2-chlorophenyl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate (PubChem CID 11574525) has the molecular formula C16H14ClNO4S2 and a molecular weight of 383.88 g/mol. Its IUPAC name is S-[2-[4-[(2-chlorophenyl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-[4-[(2-chlorophenyl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate
PubChem CID11574525
Molecular FormulaC16H14ClNO4S2
Molecular Weight383.88 g/mol
Exact Mass383.01
IUPAC NameS-[2-[4-[(2-chlorophenyl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate
SMILESCC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccccc2Cl)cc1
InChIInChI=1S/C16H14ClNO4S2/c1-11(19)23-10-15(20)12-6-8-13(9-7-12)18-24(21,22)16-5-3-2-4-14(16)17/h2-9,18H,10H2,1H3
InChIKeyMWWNKJFHQROBKV-UHFFFAOYSA-N
XLogP3.60
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 53.60
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

N-(4-acetylphenyl)benzenesulfonamide
CID 682447
S-[2-[4-[(3,4-dichlorophenyl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate
CID 11362090
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-[(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
N-(4-acetylphenyl)-1-(4-chlorophenyl)methanesulfonamide
CID 1249875
2-(4-Benzenesulfonylamino-phenyl)-2-oxoethyl ethyl trithiocarbonate
CID 24894639
2-[4-(4-Chloro-benzenesulfonylamino)-phenyl]-2-oxoethyl ethyl trithiocarbonate
CID 24894776

Frequently Asked Questions

What is the IUPAC name of S-[2-[4-[(2-chlorophenyl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate?
The IUPAC name of S-[2-[4-[(2-chlorophenyl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate (CID 11574525) is S-[2-[4-[(2-chlorophenyl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate.
What is the SMILES notation for S-[2-[4-[(2-chlorophenyl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate?
The canonical SMILES for S-[2-[4-[(2-chlorophenyl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate is CC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccccc2Cl)cc1.
What is the InChIKey of S-[2-[4-[(2-chlorophenyl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate?
The InChIKey is MWWNKJFHQROBKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO4S2/c1-11(19)23-10-15(20)12-6-8-13(9-7-12)18-24(21,22)16-5-3-2-4-14(16)17/h2-9,18H,10H2,1H3.
What are the key properties of S-[2-[4-[(2-chlorophenyl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate?
S-[2-[4-[(2-chlorophenyl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate has a molecular weight of 383.88 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[4-[(2-chlorophenyl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate is sourced from PubChem (CID 11574525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).