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

C17H17NO5S2 — CID 11280414

IUPACS-[2-[4-[(4-methoxyphenyl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)CSC(C)=O)cc2)cc1
InChIInChI=1S/C17H17NO5S2/c1-12(19)24-11-17(20)13-3-5-14(6-4-13)18-25(21,22)16-9-7-15(23-2)8-10-16/h3-10,18H,11H2,1-2H3
InChIKeyYMZSWWDGISDUHP-UHFFFAOYSA-N
MW379.46 g/mol
LogP2.96
Rot. Bonds7

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

S-[2-[4-[(4-methoxyphenyl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate (PubChem CID 11280414) has the molecular formula C17H17NO5S2 and a molecular weight of 379.46 g/mol. Its IUPAC name is S-[2-[4-[(4-methoxyphenyl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-[4-[(4-methoxyphenyl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate
PubChem CID11280414
Molecular FormulaC17H17NO5S2
Molecular Weight379.46 g/mol
Exact Mass379.05
IUPAC NameS-[2-[4-[(4-methoxyphenyl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)CSC(C)=O)cc2)cc1
InChIInChI=1S/C17H17NO5S2/c1-12(19)24-11-17(20)13-3-5-14(6-4-13)18-25(21,22)16-9-7-15(23-2)8-10-16/h3-10,18H,11H2,1-2H3
InChIKeyYMZSWWDGISDUHP-UHFFFAOYSA-N
XLogP2.96
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Thioacetic acid S-{2-oxo-2-[4-(4-trifluoromethoxy-benzenesulfonylamino)-phenyl]-ethyl}ester
CID 11430433
S-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate
CID 11509729
S-[2-[4-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate
CID 11538378
S-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]ethyl] ethanethioate
CID 11604452
S-[2-[4-[(3-methoxyphenyl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate
CID 11625086
S-[2-[4-(1,3-benzodioxol-5-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate
CID 11639772
S-[2-oxo-2-[4-[[3-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl] ethanethioate
CID 11690588
S-[2-[4-[(3,4-dimethoxyphenyl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate
CID 11697190
Methyl 4-{[(4-methoxyphenyl)sulfonyl]amino}benzoate
CID 737695
N-(3-acetylphenyl)-2,5-dimethoxybenzenesulfonamide
CID 768881
Methyl 4-{[(2-methoxy-5-methylphenyl)sulfonyl]amino}benzoate
CID 967912
N-[6-(4-Methoxy-phenylsulfanyl)-1-oxo-indan-5-yl]-methanesulfonamide
CID 10808713

Frequently Asked Questions

What is the IUPAC name of S-[2-[4-[(4-methoxyphenyl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate?
The IUPAC name of S-[2-[4-[(4-methoxyphenyl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate (CID 11280414) is S-[2-[4-[(4-methoxyphenyl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate.
What is the SMILES notation for S-[2-[4-[(4-methoxyphenyl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate?
The canonical SMILES for S-[2-[4-[(4-methoxyphenyl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate is COc1ccc(S(=O)(=O)Nc2ccc(C(=O)CSC(C)=O)cc2)cc1.
What is the InChIKey of S-[2-[4-[(4-methoxyphenyl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate?
The InChIKey is YMZSWWDGISDUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO5S2/c1-12(19)24-11-17(20)13-3-5-14(6-4-13)18-25(21,22)16-9-7-15(23-2)8-10-16/h3-10,18H,11H2,1-2H3.
What are the key properties of S-[2-[4-[(4-methoxyphenyl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate?
S-[2-[4-[(4-methoxyphenyl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate has a molecular weight of 379.46 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[4-[(4-methoxyphenyl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate is sourced from PubChem (CID 11280414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).