2-[[3-(benzenesulfonyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-7-yl]oxy]-N,N-dimethylethanamine;hydrochloride

C18H22ClNO5S2 — CID 70036034

IUPAC2-[[3-(benzenesulfonyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-7-yl]oxy]-N,N-dimethylethanamine;hydrochloride
SMILESCN(C)CCOc1cccc2c1S(=O)(=O)CC2S(=O)(=O)c1ccccc1.Cl
InChIInChI=1S/C18H21NO5S2.ClH/c1-19(2)11-12-24-16-10-6-9-15-17(13-25(20,21)18(15)16)26(22,23)14-7-4-3-5-8-14;/h3-10,17H,11-13H2,1-2H3;1H
InChIKeyPVPLCIPJLRMVSJ-UHFFFAOYSA-N
MW431.96 g/mol
LogP2.35
Rot. Bonds6

About 2-[[3-(benzenesulfonyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-7-yl]oxy]-N,N-dimethylethanamine;hydrochloride

2-[[3-(benzenesulfonyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-7-yl]oxy]-N,N-dimethylethanamine;hydrochloride (PubChem CID 70036034) has the molecular formula C18H22ClNO5S2 and a molecular weight of 431.96 g/mol. Its IUPAC name is 2-[[3-(benzenesulfonyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-7-yl]oxy]-N,N-dimethylethanamine;hydrochloride.

Molecular Properties

Compound Name2-[[3-(benzenesulfonyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-7-yl]oxy]-N,N-dimethylethanamine;hydrochloride
PubChem CID70036034
Molecular FormulaC18H22ClNO5S2
Molecular Weight431.96 g/mol
Exact Mass431.06
IUPAC Name2-[[3-(benzenesulfonyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-7-yl]oxy]-N,N-dimethylethanamine;hydrochloride
SMILESCN(C)CCOc1cccc2c1S(=O)(=O)CC2S(=O)(=O)c1ccccc1.Cl
InChIInChI=1S/C18H21NO5S2.ClH/c1-19(2)11-12-24-16-10-6-9-15-17(13-25(20,21)18(15)16)26(22,23)14-7-4-3-5-8-14;/h3-10,17H,11-13H2,1-2H3;1H
InChIKeyPVPLCIPJLRMVSJ-UHFFFAOYSA-N
XLogP2.35
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.96
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(benzenesulfonyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-7-yl]oxy]-N,N-dimethylethanamine;hydrochloride?
The IUPAC name of 2-[[3-(benzenesulfonyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-7-yl]oxy]-N,N-dimethylethanamine;hydrochloride (CID 70036034) is 2-[[3-(benzenesulfonyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-7-yl]oxy]-N,N-dimethylethanamine;hydrochloride.
What is the SMILES notation for 2-[[3-(benzenesulfonyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-7-yl]oxy]-N,N-dimethylethanamine;hydrochloride?
The canonical SMILES for 2-[[3-(benzenesulfonyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-7-yl]oxy]-N,N-dimethylethanamine;hydrochloride is CN(C)CCOc1cccc2c1S(=O)(=O)CC2S(=O)(=O)c1ccccc1.Cl.
What is the InChIKey of 2-[[3-(benzenesulfonyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-7-yl]oxy]-N,N-dimethylethanamine;hydrochloride?
The InChIKey is PVPLCIPJLRMVSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO5S2.ClH/c1-19(2)11-12-24-16-10-6-9-15-17(13-25(20,21)18(15)16)26(22,23)14-7-4-3-5-8-14;/h3-10,17H,11-13H2,1-2H3;1H.
What are the key properties of 2-[[3-(benzenesulfonyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-7-yl]oxy]-N,N-dimethylethanamine;hydrochloride?
2-[[3-(benzenesulfonyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-7-yl]oxy]-N,N-dimethylethanamine;hydrochloride has a molecular weight of 431.96 g/mol, XLogP of 2.35, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(benzenesulfonyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-7-yl]oxy]-N,N-dimethylethanamine;hydrochloride is sourced from PubChem (CID 70036034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).