2-[[3-(benzenesulfonyl)-4-nitro-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl]oxy]ethanamine;hydrochloride

C16H17ClN2O7S2 — CID 70008615

IUPAC2-[[3-(benzenesulfonyl)-4-nitro-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl]oxy]ethanamine;hydrochloride
SMILESCl.NCCOc1ccc2c(c1[N+](=O)[O-])C(S(=O)(=O)c1ccccc1)CS2(=O)=O
InChIInChI=1S/C16H16N2O7S2.ClH/c17-8-9-25-12-6-7-13-15(16(12)18(19)20)14(10-26(13,21)22)27(23,24)11-4-2-1-3-5-11;/h1-7,14H,8-10,17H2;1H
InChIKeyQZOGMHLYZRFINJ-UHFFFAOYSA-N
MW448.91 g/mol
LogP1.66
Rot. Bonds6

About 2-[[3-(benzenesulfonyl)-4-nitro-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl]oxy]ethanamine;hydrochloride

2-[[3-(benzenesulfonyl)-4-nitro-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl]oxy]ethanamine;hydrochloride (PubChem CID 70008615) has the molecular formula C16H17ClN2O7S2 and a molecular weight of 448.91 g/mol. Its IUPAC name is 2-[[3-(benzenesulfonyl)-4-nitro-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl]oxy]ethanamine;hydrochloride.

Molecular Properties

Compound Name2-[[3-(benzenesulfonyl)-4-nitro-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl]oxy]ethanamine;hydrochloride
PubChem CID70008615
Molecular FormulaC16H17ClN2O7S2
Molecular Weight448.91 g/mol
Exact Mass448.02
IUPAC Name2-[[3-(benzenesulfonyl)-4-nitro-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl]oxy]ethanamine;hydrochloride
SMILESCl.NCCOc1ccc2c(c1[N+](=O)[O-])C(S(=O)(=O)c1ccccc1)CS2(=O)=O
InChIInChI=1S/C16H16N2O7S2.ClH/c17-8-9-25-12-6-7-13-15(16(12)18(19)20)14(10-26(13,21)22)27(23,24)11-4-2-1-3-5-11;/h1-7,14H,8-10,17H2;1H
InChIKeyQZOGMHLYZRFINJ-UHFFFAOYSA-N
XLogP1.66
TPSA146.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.91
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(benzenesulfonyl)-4-nitro-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl]oxy]ethanamine;hydrochloride?
The IUPAC name of 2-[[3-(benzenesulfonyl)-4-nitro-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl]oxy]ethanamine;hydrochloride (CID 70008615) is 2-[[3-(benzenesulfonyl)-4-nitro-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl]oxy]ethanamine;hydrochloride.
What is the SMILES notation for 2-[[3-(benzenesulfonyl)-4-nitro-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl]oxy]ethanamine;hydrochloride?
The canonical SMILES for 2-[[3-(benzenesulfonyl)-4-nitro-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl]oxy]ethanamine;hydrochloride is Cl.NCCOc1ccc2c(c1[N+](=O)[O-])C(S(=O)(=O)c1ccccc1)CS2(=O)=O.
What is the InChIKey of 2-[[3-(benzenesulfonyl)-4-nitro-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl]oxy]ethanamine;hydrochloride?
The InChIKey is QZOGMHLYZRFINJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O7S2.ClH/c17-8-9-25-12-6-7-13-15(16(12)18(19)20)14(10-26(13,21)22)27(23,24)11-4-2-1-3-5-11;/h1-7,14H,8-10,17H2;1H.
What are the key properties of 2-[[3-(benzenesulfonyl)-4-nitro-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl]oxy]ethanamine;hydrochloride?
2-[[3-(benzenesulfonyl)-4-nitro-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl]oxy]ethanamine;hydrochloride has a molecular weight of 448.91 g/mol, XLogP of 1.66, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(benzenesulfonyl)-4-nitro-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl]oxy]ethanamine;hydrochloride is sourced from PubChem (CID 70008615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).