3-[1-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)cyclohexyl]oxycyclohexyl]-1,2-benzothiazole 1,1-dioxide

C26H28N2O5S2 — CID 70177563

IUPAC3-[1-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)cyclohexyl]oxycyclohexyl]-1,2-benzothiazole 1,1-dioxide
SMILESO=S1(=O)N=C(C2(OC3(C4=NS(=O)(=O)c5ccccc54)CCCCC3)CCCCC2)c2ccccc21
InChIInChI=1S/C26H28N2O5S2/c29-34(30)21-13-5-3-11-19(21)23(27-34)25(15-7-1-8-16-25)33-26(17-9-2-10-18-26)24-20-12-4-6-14-22(20)35(31,32)28-24/h3-6,11-14H,1-2,7-10,15-18H2
InChIKeyGGGDNWGLJPLECL-UHFFFAOYSA-N
MW512.65 g/mol
LogP4.79
Rot. Bonds4

About 3-[1-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)cyclohexyl]oxycyclohexyl]-1,2-benzothiazole 1,1-dioxide

3-[1-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)cyclohexyl]oxycyclohexyl]-1,2-benzothiazole 1,1-dioxide (PubChem CID 70177563) has the molecular formula C26H28N2O5S2 and a molecular weight of 512.65 g/mol. Its IUPAC name is 3-[1-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)cyclohexyl]oxycyclohexyl]-1,2-benzothiazole 1,1-dioxide.

Molecular Properties

Compound Name3-[1-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)cyclohexyl]oxycyclohexyl]-1,2-benzothiazole 1,1-dioxide
PubChem CID70177563
Molecular FormulaC26H28N2O5S2
Molecular Weight512.65 g/mol
Exact Mass512.14
IUPAC Name3-[1-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)cyclohexyl]oxycyclohexyl]-1,2-benzothiazole 1,1-dioxide
SMILESO=S1(=O)N=C(C2(OC3(C4=NS(=O)(=O)c5ccccc54)CCCCC3)CCCCC2)c2ccccc21
InChIInChI=1S/C26H28N2O5S2/c29-34(30)21-13-5-3-11-19(21)23(27-34)25(15-7-1-8-16-25)33-26(17-9-2-10-18-26)24-20-12-4-6-14-22(20)35(31,32)28-24/h3-6,11-14H,1-2,7-10,15-18H2
InChIKeyGGGDNWGLJPLECL-UHFFFAOYSA-N
XLogP4.79
TPSA102.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.65
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)cyclohexyl]oxycyclohexyl]-1,2-benzothiazole 1,1-dioxide?
The IUPAC name of 3-[1-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)cyclohexyl]oxycyclohexyl]-1,2-benzothiazole 1,1-dioxide (CID 70177563) is 3-[1-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)cyclohexyl]oxycyclohexyl]-1,2-benzothiazole 1,1-dioxide.
What is the SMILES notation for 3-[1-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)cyclohexyl]oxycyclohexyl]-1,2-benzothiazole 1,1-dioxide?
The canonical SMILES for 3-[1-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)cyclohexyl]oxycyclohexyl]-1,2-benzothiazole 1,1-dioxide is O=S1(=O)N=C(C2(OC3(C4=NS(=O)(=O)c5ccccc54)CCCCC3)CCCCC2)c2ccccc21.
What is the InChIKey of 3-[1-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)cyclohexyl]oxycyclohexyl]-1,2-benzothiazole 1,1-dioxide?
The InChIKey is GGGDNWGLJPLECL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O5S2/c29-34(30)21-13-5-3-11-19(21)23(27-34)25(15-7-1-8-16-25)33-26(17-9-2-10-18-26)24-20-12-4-6-14-22(20)35(31,32)28-24/h3-6,11-14H,1-2,7-10,15-18H2.
What are the key properties of 3-[1-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)cyclohexyl]oxycyclohexyl]-1,2-benzothiazole 1,1-dioxide?
3-[1-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)cyclohexyl]oxycyclohexyl]-1,2-benzothiazole 1,1-dioxide has a molecular weight of 512.65 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)cyclohexyl]oxycyclohexyl]-1,2-benzothiazole 1,1-dioxide is sourced from PubChem (CID 70177563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).