2-[3-[[3-(benzenesulfonyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl]oxy]propyl-methylamino]acetonitrile

C20H22N2O5S2 — CID 22091959

IUPAC2-[3-[[3-(benzenesulfonyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl]oxy]propyl-methylamino]acetonitrile
SMILESCN(CC#N)CCCOc1cccc2c1C(S(=O)(=O)c1ccccc1)CS2(=O)=O
InChIInChI=1S/C20H22N2O5S2/c1-22(13-11-21)12-6-14-27-17-9-5-10-18-20(17)19(15-28(18,23)24)29(25,26)16-7-3-2-4-8-16/h2-5,7-10,19H,6,12-15H2,1H3
InChIKeyQUYGZOBTLKPDIX-UHFFFAOYSA-N
MW434.54 g/mol
LogP2.21
Rot. Bonds8

About 2-[3-[[3-(benzenesulfonyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl]oxy]propyl-methylamino]acetonitrile

2-[3-[[3-(benzenesulfonyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl]oxy]propyl-methylamino]acetonitrile (PubChem CID 22091959) has the molecular formula C20H22N2O5S2 and a molecular weight of 434.54 g/mol. Its IUPAC name is 2-[3-[[3-(benzenesulfonyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl]oxy]propyl-methylamino]acetonitrile.

Molecular Properties

Compound Name2-[3-[[3-(benzenesulfonyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl]oxy]propyl-methylamino]acetonitrile
PubChem CID22091959
Molecular FormulaC20H22N2O5S2
Molecular Weight434.54 g/mol
Exact Mass434.10
IUPAC Name2-[3-[[3-(benzenesulfonyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl]oxy]propyl-methylamino]acetonitrile
SMILESCN(CC#N)CCCOc1cccc2c1C(S(=O)(=O)c1ccccc1)CS2(=O)=O
InChIInChI=1S/C20H22N2O5S2/c1-22(13-11-21)12-6-14-27-17-9-5-10-18-20(17)19(15-28(18,23)24)29(25,26)16-7-3-2-4-8-16/h2-5,7-10,19H,6,12-15H2,1H3
InChIKeyQUYGZOBTLKPDIX-UHFFFAOYSA-N
XLogP2.21
TPSA104.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[3-(benzenesulfonyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl]oxy]propyl-methylamino]acetonitrile?
The IUPAC name of 2-[3-[[3-(benzenesulfonyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl]oxy]propyl-methylamino]acetonitrile (CID 22091959) is 2-[3-[[3-(benzenesulfonyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl]oxy]propyl-methylamino]acetonitrile.
What is the SMILES notation for 2-[3-[[3-(benzenesulfonyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl]oxy]propyl-methylamino]acetonitrile?
The canonical SMILES for 2-[3-[[3-(benzenesulfonyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl]oxy]propyl-methylamino]acetonitrile is CN(CC#N)CCCOc1cccc2c1C(S(=O)(=O)c1ccccc1)CS2(=O)=O.
What is the InChIKey of 2-[3-[[3-(benzenesulfonyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl]oxy]propyl-methylamino]acetonitrile?
The InChIKey is QUYGZOBTLKPDIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5S2/c1-22(13-11-21)12-6-14-27-17-9-5-10-18-20(17)19(15-28(18,23)24)29(25,26)16-7-3-2-4-8-16/h2-5,7-10,19H,6,12-15H2,1H3.
What are the key properties of 2-[3-[[3-(benzenesulfonyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl]oxy]propyl-methylamino]acetonitrile?
2-[3-[[3-(benzenesulfonyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl]oxy]propyl-methylamino]acetonitrile has a molecular weight of 434.54 g/mol, XLogP of 2.21, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[3-(benzenesulfonyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl]oxy]propyl-methylamino]acetonitrile is sourced from PubChem (CID 22091959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).