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

C16H17NO5S2 — CID 22091957

IUPAC2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)sulfonyl]phenoxy]ethanamine
SMILESNCCOc1cccc(S(=O)(=O)C2CS(=O)(=O)c3ccccc32)c1
InChIInChI=1S/C16H17NO5S2/c17-8-9-22-12-4-3-5-13(10-12)24(20,21)16-11-23(18,19)15-7-2-1-6-14(15)16/h1-7,10,16H,8-9,11,17H2
InChIKeyXRBLNCWLSIJQMD-UHFFFAOYSA-N
MW367.45 g/mol
LogP1.33
Rot. Bonds5

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

2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)sulfonyl]phenoxy]ethanamine (PubChem CID 22091957) has the molecular formula C16H17NO5S2 and a molecular weight of 367.45 g/mol. Its IUPAC name is 2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)sulfonyl]phenoxy]ethanamine.

Molecular Properties

Compound Name2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)sulfonyl]phenoxy]ethanamine
PubChem CID22091957
Molecular FormulaC16H17NO5S2
Molecular Weight367.45 g/mol
Exact Mass367.05
IUPAC Name2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)sulfonyl]phenoxy]ethanamine
SMILESNCCOc1cccc(S(=O)(=O)C2CS(=O)(=O)c3ccccc32)c1
InChIInChI=1S/C16H17NO5S2/c17-8-9-22-12-4-3-5-13(10-12)24(20,21)16-11-23(18,19)15-7-2-1-6-14(15)16/h1-7,10,16H,8-9,11,17H2
InChIKeyXRBLNCWLSIJQMD-UHFFFAOYSA-N
XLogP1.33
TPSA103.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 51.33
H-Bond Donors ≤ 51
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]ethanamine?
The IUPAC name of 2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)sulfonyl]phenoxy]ethanamine (CID 22091957) is 2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)sulfonyl]phenoxy]ethanamine.
What is the SMILES notation for 2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)sulfonyl]phenoxy]ethanamine?
The canonical SMILES for 2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)sulfonyl]phenoxy]ethanamine is NCCOc1cccc(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]ethanamine?
The InChIKey is XRBLNCWLSIJQMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO5S2/c17-8-9-22-12-4-3-5-13(10-12)24(20,21)16-11-23(18,19)15-7-2-1-6-14(15)16/h1-7,10,16H,8-9,11,17H2.
What are the key properties of 2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)sulfonyl]phenoxy]ethanamine?
2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)sulfonyl]phenoxy]ethanamine has a molecular weight of 367.45 g/mol, XLogP of 1.33, 5 rotatable bonds, 1 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]ethanamine is sourced from PubChem (CID 22091957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).