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

C12H16N2O5S2 — CID 65093276

IUPAC6-amino-2-(3-ethylsulfonylpropyl)-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCCS(=O)(=O)CCCN1C(=O)c2ccc(N)cc2S1(=O)=O
InChIInChI=1S/C12H16N2O5S2/c1-2-20(16,17)7-3-6-14-12(15)10-5-4-9(13)8-11(10)21(14,18)19/h4-5,8H,2-3,6-7,13H2,1H3
InChIKeyUIZNCIXYEXHITP-UHFFFAOYSA-N
MW332.40 g/mol
LogP0.24
Rot. Bonds5

About 6-amino-2-(3-ethylsulfonylpropyl)-1,1-dioxo-1,2-benzothiazol-3-one

6-amino-2-(3-ethylsulfonylpropyl)-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 65093276) has the molecular formula C12H16N2O5S2 and a molecular weight of 332.40 g/mol. Its IUPAC name is 6-amino-2-(3-ethylsulfonylpropyl)-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name6-amino-2-(3-ethylsulfonylpropyl)-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID65093276
Molecular FormulaC12H16N2O5S2
Molecular Weight332.40 g/mol
Exact Mass332.05
IUPAC Name6-amino-2-(3-ethylsulfonylpropyl)-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCCS(=O)(=O)CCCN1C(=O)c2ccc(N)cc2S1(=O)=O
InChIInChI=1S/C12H16N2O5S2/c1-2-20(16,17)7-3-6-14-12(15)10-5-4-9(13)8-11(10)21(14,18)19/h4-5,8H,2-3,6-7,13H2,1H3
InChIKeyUIZNCIXYEXHITP-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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Related Compounds

5-amino-2-(3-ethylsulfonylpropyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 65093277
6-amino-1,1-dioxo-2-pentyl-1,2-benzothiazol-3-one
CID 55091278
6-amino-1,1-dioxo-2-propyl-1,2-benzothiazol-3-one
CID 62387637
6-amino-2-(2-methoxyethyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 62389705
6-amino-2-(2-ethylbutyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 82927649
3-(6-amino-1,1,3-trioxo-1,2-benzothiazol-2-yl)-N-ethylpropanamide
CID 62387800
6-amino-1,1-dioxo-2-(2-pyrazol-1-ylethyl)-1,2-benzothiazol-3-one
CID 62388646
6-amino-1,1-dioxo-2-[2-(trifluoromethylsulfanyl)ethyl]-1,2-benzothiazol-3-one
CID 116615847
6-amino-2-[2-(2-hydroxyethoxy)ethyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 55067799
6-amino-1,1-dioxo-2-(2-thiophen-2-ylethyl)-1,2-benzothiazol-3-one
CID 63773984
5-amino-2-(6-hydroxyhexyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 107703741
5-amino-2-(2-ethylsulfanylethyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 113473553

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-(3-ethylsulfonylpropyl)-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 6-amino-2-(3-ethylsulfonylpropyl)-1,1-dioxo-1,2-benzothiazol-3-one (CID 65093276) is 6-amino-2-(3-ethylsulfonylpropyl)-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 6-amino-2-(3-ethylsulfonylpropyl)-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 6-amino-2-(3-ethylsulfonylpropyl)-1,1-dioxo-1,2-benzothiazol-3-one is CCS(=O)(=O)CCCN1C(=O)c2ccc(N)cc2S1(=O)=O.
What is the InChIKey of 6-amino-2-(3-ethylsulfonylpropyl)-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is UIZNCIXYEXHITP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5S2/c1-2-20(16,17)7-3-6-14-12(15)10-5-4-9(13)8-11(10)21(14,18)19/h4-5,8H,2-3,6-7,13H2,1H3.
What are the key properties of 6-amino-2-(3-ethylsulfonylpropyl)-1,1-dioxo-1,2-benzothiazol-3-one?
6-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 6-amino-2-(3-ethylsulfonylpropyl)-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 65093276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).