4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]cyclohexan-1-one

C14H16N2O3S — CID 79120610

IUPAC4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]cyclohexan-1-one
SMILESCN(C1=NS(=O)(=O)c2ccccc21)C1CCC(=O)CC1
InChIInChI=1S/C14H16N2O3S/c1-16(10-6-8-11(17)9-7-10)14-12-4-2-3-5-13(12)20(18,19)15-14/h2-5,10H,6-9H2,1H3
InChIKeyHCGBGWPSKRBAGL-UHFFFAOYSA-N
MW292.36 g/mol
LogP1.58
Rot. Bonds1

About 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]cyclohexan-1-one

4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]cyclohexan-1-one (PubChem CID 79120610) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]cyclohexan-1-one.

Molecular Properties

Compound Name4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]cyclohexan-1-one
PubChem CID79120610
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Name4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]cyclohexan-1-one
SMILESCN(C1=NS(=O)(=O)c2ccccc21)C1CCC(=O)CC1
InChIInChI=1S/C14H16N2O3S/c1-16(10-6-8-11(17)9-7-10)14-12-4-2-3-5-13(12)20(18,19)15-14/h2-5,10H,6-9H2,1H3
InChIKeyHCGBGWPSKRBAGL-UHFFFAOYSA-N
XLogP1.58
TPSA66.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]cyclohexan-1-one?
The IUPAC name of 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]cyclohexan-1-one (CID 79120610) is 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]cyclohexan-1-one.
What is the SMILES notation for 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]cyclohexan-1-one?
The canonical SMILES for 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]cyclohexan-1-one is CN(C1=NS(=O)(=O)c2ccccc21)C1CCC(=O)CC1.
What is the InChIKey of 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]cyclohexan-1-one?
The InChIKey is HCGBGWPSKRBAGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S/c1-16(10-6-8-11(17)9-7-10)14-12-4-2-3-5-13(12)20(18,19)15-14/h2-5,10H,6-9H2,1H3.
What are the key properties of 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]cyclohexan-1-one?
4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]cyclohexan-1-one has a molecular weight of 292.36 g/mol, XLogP of 1.58, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]cyclohexan-1-one is sourced from PubChem (CID 79120610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).