S-[2-[4-(2,3-dihydro-1H-indol-6-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate

C18H18N2O4S2 — CID 11625292

IUPACS-[2-[4-(2,3-dihydro-1H-indol-6-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate
SMILESCC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)NCC3)cc1
InChIInChI=1S/C18H18N2O4S2/c1-12(21)25-11-18(22)14-2-5-15(6-3-14)20-26(23,24)16-7-4-13-8-9-19-17(13)10-16/h2-7,10,19-20H,8-9,11H2,1H3
InChIKeyBLADZQNIEFBLBI-UHFFFAOYSA-N
MW390.49 g/mol
LogP2.92
Rot. Bonds6

About S-[2-[4-(2,3-dihydro-1H-indol-6-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate

S-[2-[4-(2,3-dihydro-1H-indol-6-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate (PubChem CID 11625292) has the molecular formula C18H18N2O4S2 and a molecular weight of 390.49 g/mol. Its IUPAC name is S-[2-[4-(2,3-dihydro-1H-indol-6-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-[4-(2,3-dihydro-1H-indol-6-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate
PubChem CID11625292
Molecular FormulaC18H18N2O4S2
Molecular Weight390.49 g/mol
Exact Mass390.07
IUPAC NameS-[2-[4-(2,3-dihydro-1H-indol-6-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate
SMILESCC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)NCC3)cc1
InChIInChI=1S/C18H18N2O4S2/c1-12(21)25-11-18(22)14-2-5-15(6-3-14)20-26(23,24)16-7-4-13-8-9-19-17(13)10-16/h2-7,10,19-20H,8-9,11H2,1H3
InChIKeyBLADZQNIEFBLBI-UHFFFAOYSA-N
XLogP2.92
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-acetyl-N-(4-methylphenyl)sulfonylanilino)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 4846487
3-(2,3-dihydroindol-1-ylsulfonyl)-N-[3-(dimethylsulfamoyl)phenyl]benzamide
CID 5031360
S-[2-[4-(2,3-dihydro-1H-indol-5-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate
CID 17754923
S-[2-[4-[(1-acetyl-2,3-dihydroindol-6-yl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate
CID 17754925
N-[4-[2-(4-methylphenyl)sulfonylacetyl]phenyl]acetamide
CID 975327
N-[2-(tert-butylthio)ethyl]-4-[methyl(phenylsulfonyl)amino]benzamide
CID 2290586
N-[3-(diethylsulfamoyl)phenyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 4463084
1-(4-Methylbenzenesulfonyl)-N-(2-phenylethyl)-2,3-dihydro-1H-indole-5-carboxamide
CID 16014596
N-[3-(dimethylsulfamoyl)-4-methylphenyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide
CID 24818042
N-[3-(dimethylsulfamoyl)phenyl]-4-(thiophen-2-ylsulfonylamino)benzamide
CID 3313986
1-(methylsulfonyl)-N-[2-(methylthio)phenyl]indoline-5-carboxamide
CID 24761476
1-Methanesulfonyl-N-(4-sulfamoylphenyl)-2,3-dihydro-1H-indole-5-carboxamide
CID 16014454

Frequently Asked Questions

What is the IUPAC name of S-[2-[4-(2,3-dihydro-1H-indol-6-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate?
The IUPAC name of S-[2-[4-(2,3-dihydro-1H-indol-6-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate (CID 11625292) is S-[2-[4-(2,3-dihydro-1H-indol-6-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate.
What is the SMILES notation for S-[2-[4-(2,3-dihydro-1H-indol-6-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate?
The canonical SMILES for S-[2-[4-(2,3-dihydro-1H-indol-6-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate is CC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)NCC3)cc1.
What is the InChIKey of S-[2-[4-(2,3-dihydro-1H-indol-6-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate?
The InChIKey is BLADZQNIEFBLBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4S2/c1-12(21)25-11-18(22)14-2-5-15(6-3-14)20-26(23,24)16-7-4-13-8-9-19-17(13)10-16/h2-7,10,19-20H,8-9,11H2,1H3.
What are the key properties of S-[2-[4-(2,3-dihydro-1H-indol-6-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate?
S-[2-[4-(2,3-dihydro-1H-indol-6-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate has a molecular weight of 390.49 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[4-(2,3-dihydro-1H-indol-6-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate is sourced from PubChem (CID 11625292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).