5-amino-2-(3-ethylsulfonylpropyl)-1,1-dioxo-1,2-benzothiazol-3-one

C12H16N2O5S2 — CID 65093277

IUPAC5-amino-2-(3-ethylsulfonylpropyl)-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCCS(=O)(=O)CCCN1C(=O)c2cc(N)ccc2S1(=O)=O
InChIInChI=1S/C12H16N2O5S2/c1-2-20(16,17)7-3-6-14-12(15)10-8-9(13)4-5-11(10)21(14,18)19/h4-5,8H,2-3,6-7,13H2,1H3
InChIKeyZVNVAGUTIFFAKB-UHFFFAOYSA-N
MW332.40 g/mol
LogP0.24
Rot. Bonds5

About 5-amino-2-(3-ethylsulfonylpropyl)-1,1-dioxo-1,2-benzothiazol-3-one

5-amino-2-(3-ethylsulfonylpropyl)-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 65093277) has the molecular formula C12H16N2O5S2 and a molecular weight of 332.40 g/mol. Its IUPAC name is 5-amino-2-(3-ethylsulfonylpropyl)-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name5-amino-2-(3-ethylsulfonylpropyl)-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID65093277
Molecular FormulaC12H16N2O5S2
Molecular Weight332.40 g/mol
Exact Mass332.05
IUPAC Name5-amino-2-(3-ethylsulfonylpropyl)-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCCS(=O)(=O)CCCN1C(=O)c2cc(N)ccc2S1(=O)=O
InChIInChI=1S/C12H16N2O5S2/c1-2-20(16,17)7-3-6-14-12(15)10-8-9(13)4-5-11(10)21(14,18)19/h4-5,8H,2-3,6-7,13H2,1H3
InChIKeyZVNVAGUTIFFAKB-UHFFFAOYSA-N
XLogP0.24
TPSA114.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(3-ethylsulfonylpropyl)-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 5-amino-2-(3-ethylsulfonylpropyl)-1,1-dioxo-1,2-benzothiazol-3-one (CID 65093277) is 5-amino-2-(3-ethylsulfonylpropyl)-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 5-amino-2-(3-ethylsulfonylpropyl)-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 5-amino-2-(3-ethylsulfonylpropyl)-1,1-dioxo-1,2-benzothiazol-3-one is CCS(=O)(=O)CCCN1C(=O)c2cc(N)ccc2S1(=O)=O.
What is the InChIKey of 5-amino-2-(3-ethylsulfonylpropyl)-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is ZVNVAGUTIFFAKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5S2/c1-2-20(16,17)7-3-6-14-12(15)10-8-9(13)4-5-11(10)21(14,18)19/h4-5,8H,2-3,6-7,13H2,1H3.
What are the key properties of 5-amino-2-(3-ethylsulfonylpropyl)-1,1-dioxo-1,2-benzothiazol-3-one?
5-amino-2-(3-ethylsulfonylpropyl)-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 332.40 g/mol, XLogP of 0.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(3-ethylsulfonylpropyl)-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 65093277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).