2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)sulfonyl]phenoxy]-N,N-dimethylethanamine

C18H21NO5S2 — CID 22091958

IUPAC2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)sulfonyl]phenoxy]-N,N-dimethylethanamine
SMILESCN(C)CCOc1cccc(S(=O)(=O)C2CS(=O)(=O)c3ccccc32)c1
InChIInChI=1S/C18H21NO5S2/c1-19(2)10-11-24-14-6-5-7-15(12-14)26(22,23)18-13-25(20,21)17-9-4-3-8-16(17)18/h3-9,12,18H,10-11,13H2,1-2H3
InChIKeySJUFBJFAHJLGFE-UHFFFAOYSA-N
MW395.50 g/mol
LogP1.93
Rot. Bonds6

About 2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)sulfonyl]phenoxy]-N,N-dimethylethanamine

2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)sulfonyl]phenoxy]-N,N-dimethylethanamine (PubChem CID 22091958) has the molecular formula C18H21NO5S2 and a molecular weight of 395.50 g/mol. Its IUPAC name is 2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)sulfonyl]phenoxy]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)sulfonyl]phenoxy]-N,N-dimethylethanamine
PubChem CID22091958
Molecular FormulaC18H21NO5S2
Molecular Weight395.50 g/mol
Exact Mass395.09
IUPAC Name2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)sulfonyl]phenoxy]-N,N-dimethylethanamine
SMILESCN(C)CCOc1cccc(S(=O)(=O)C2CS(=O)(=O)c3ccccc32)c1
InChIInChI=1S/C18H21NO5S2/c1-19(2)10-11-24-14-6-5-7-15(12-14)26(22,23)18-13-25(20,21)17-9-4-3-8-16(17)18/h3-9,12,18H,10-11,13H2,1-2H3
InChIKeySJUFBJFAHJLGFE-UHFFFAOYSA-N
XLogP1.93
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)sulfonyl]phenoxy]-N,N-dimethylethanamine?
The IUPAC name of 2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)sulfonyl]phenoxy]-N,N-dimethylethanamine (CID 22091958) is 2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)sulfonyl]phenoxy]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)sulfonyl]phenoxy]-N,N-dimethylethanamine?
The canonical SMILES for 2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)sulfonyl]phenoxy]-N,N-dimethylethanamine is CN(C)CCOc1cccc(S(=O)(=O)C2CS(=O)(=O)c3ccccc32)c1.
What is the InChIKey of 2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)sulfonyl]phenoxy]-N,N-dimethylethanamine?
The InChIKey is SJUFBJFAHJLGFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO5S2/c1-19(2)10-11-24-14-6-5-7-15(12-14)26(22,23)18-13-25(20,21)17-9-4-3-8-16(17)18/h3-9,12,18H,10-11,13H2,1-2H3.
What are the key properties of 2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)sulfonyl]phenoxy]-N,N-dimethylethanamine?
2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)sulfonyl]phenoxy]-N,N-dimethylethanamine has a molecular weight of 395.50 g/mol, XLogP of 1.93, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)sulfonyl]phenoxy]-N,N-dimethylethanamine is sourced from PubChem (CID 22091958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).