2,2-dioxo-5-[[(7R,10R)-5,5,12,12-tetramethyl-4,6,8,11,13-pentaoxatricyclo[8.3.0.03,7]tridecan-9-yl]methoxy]-1H-2λ6,1,3-benzothiadiazin-4-amine

C20H27N3O8S — CID 134386360

IUPAC2,2-dioxo-5-[[(7R,10R)-5,5,12,12-tetramethyl-4,6,8,11,13-pentaoxatricyclo[8.3.0.03,7]tridecan-9-yl]methoxy]-1H-2λ6,1,3-benzothiadiazin-4-amine
SMILESCC1(C)OC2CC3OC(C)(C)O[C@H]3C(COc3cccc4c3C(N)=NS(=O)(=O)N4)O[C@@H]2O1
InChIInChI=1S/C20H27N3O8S/c1-19(2)28-12-8-13-18(31-20(3,4)29-13)27-14(16(12)30-19)9-26-11-7-5-6-10-15(11)17(21)23-32(24,25)22-10/h5-7,12-14,16,18,22H,8-9H2,1-4H3,(H2,21,23)/t12?,13?,14?,16-,18-/m1/s1
InChIKeyRQGUFUXXSVDRPP-QDLPQEJSSA-N
MW469.52 g/mol
LogP1.23
Rot. Bonds3

About 2,2-dioxo-5-[[(7R,10R)-5,5,12,12-tetramethyl-4,6,8,11,13-pentaoxatricyclo[8.3.0.03,7]tridecan-9-yl]methoxy]-1H-2λ6,1,3-benzothiadiazin-4-amine

2,2-dioxo-5-[[(7R,10R)-5,5,12,12-tetramethyl-4,6,8,11,13-pentaoxatricyclo[8.3.0.03,7]tridecan-9-yl]methoxy]-1H-2λ6,1,3-benzothiadiazin-4-amine (PubChem CID 134386360) has the molecular formula C20H27N3O8S and a molecular weight of 469.52 g/mol. Its IUPAC name is 2,2-dioxo-5-[[(7R,10R)-5,5,12,12-tetramethyl-4,6,8,11,13-pentaoxatricyclo[8.3.0.03,7]tridecan-9-yl]methoxy]-1H-2λ6,1,3-benzothiadiazin-4-amine.

Molecular Properties

Compound Name2,2-dioxo-5-[[(7R,10R)-5,5,12,12-tetramethyl-4,6,8,11,13-pentaoxatricyclo[8.3.0.03,7]tridecan-9-yl]methoxy]-1H-2λ6,1,3-benzothiadiazin-4-amine
PubChem CID134386360
Molecular FormulaC20H27N3O8S
Molecular Weight469.52 g/mol
Exact Mass469.15
IUPAC Name2,2-dioxo-5-[[(7R,10R)-5,5,12,12-tetramethyl-4,6,8,11,13-pentaoxatricyclo[8.3.0.03,7]tridecan-9-yl]methoxy]-1H-2λ6,1,3-benzothiadiazin-4-amine
SMILESCC1(C)OC2CC3OC(C)(C)O[C@H]3C(COc3cccc4c3C(N)=NS(=O)(=O)N4)O[C@@H]2O1
InChIInChI=1S/C20H27N3O8S/c1-19(2)28-12-8-13-18(31-20(3,4)29-13)27-14(16(12)30-19)9-26-11-7-5-6-10-15(11)17(21)23-32(24,25)22-10/h5-7,12-14,16,18,22H,8-9H2,1-4H3,(H2,21,23)/t12?,13?,14?,16-,18-/m1/s1
InChIKeyRQGUFUXXSVDRPP-QDLPQEJSSA-N
XLogP1.23
TPSA139.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.52
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2,2-dioxo-5-[[(7R,10R)-5,5,12,12-tetramethyl-4,6,8,11,13-pentaoxatricyclo[8.3.0.03,7]tridecan-9-yl]methoxy]-1H-2λ6,1,3-benzothiadiazin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2-dioxo-5-[[(7R,10R)-5,5,12,12-tetramethyl-4,6,8,11,13-pentaoxatricyclo[8.3.0.03,7]tridecan-9-yl]methoxy]-1H-2λ6,1,3-benzothiadiazin-4-amine?
The IUPAC name of 2,2-dioxo-5-[[(7R,10R)-5,5,12,12-tetramethyl-4,6,8,11,13-pentaoxatricyclo[8.3.0.03,7]tridecan-9-yl]methoxy]-1H-2λ6,1,3-benzothiadiazin-4-amine (CID 134386360) is 2,2-dioxo-5-[[(7R,10R)-5,5,12,12-tetramethyl-4,6,8,11,13-pentaoxatricyclo[8.3.0.03,7]tridecan-9-yl]methoxy]-1H-2λ6,1,3-benzothiadiazin-4-amine.
What is the SMILES notation for 2,2-dioxo-5-[[(7R,10R)-5,5,12,12-tetramethyl-4,6,8,11,13-pentaoxatricyclo[8.3.0.03,7]tridecan-9-yl]methoxy]-1H-2λ6,1,3-benzothiadiazin-4-amine?
The canonical SMILES for 2,2-dioxo-5-[[(7R,10R)-5,5,12,12-tetramethyl-4,6,8,11,13-pentaoxatricyclo[8.3.0.03,7]tridecan-9-yl]methoxy]-1H-2λ6,1,3-benzothiadiazin-4-amine is CC1(C)OC2CC3OC(C)(C)O[C@H]3C(COc3cccc4c3C(N)=NS(=O)(=O)N4)O[C@@H]2O1.
What is the InChIKey of 2,2-dioxo-5-[[(7R,10R)-5,5,12,12-tetramethyl-4,6,8,11,13-pentaoxatricyclo[8.3.0.03,7]tridecan-9-yl]methoxy]-1H-2λ6,1,3-benzothiadiazin-4-amine?
The InChIKey is RQGUFUXXSVDRPP-QDLPQEJSSA-N. The full InChI is InChI=1S/C20H27N3O8S/c1-19(2)28-12-8-13-18(31-20(3,4)29-13)27-14(16(12)30-19)9-26-11-7-5-6-10-15(11)17(21)23-32(24,25)22-10/h5-7,12-14,16,18,22H,8-9H2,1-4H3,(H2,21,23)/t12?,13?,14?,16-,18-/m1/s1.
What are the key properties of 2,2-dioxo-5-[[(7R,10R)-5,5,12,12-tetramethyl-4,6,8,11,13-pentaoxatricyclo[8.3.0.03,7]tridecan-9-yl]methoxy]-1H-2λ6,1,3-benzothiadiazin-4-amine?
2,2-dioxo-5-[[(7R,10R)-5,5,12,12-tetramethyl-4,6,8,11,13-pentaoxatricyclo[8.3.0.03,7]tridecan-9-yl]methoxy]-1H-2λ6,1,3-benzothiadiazin-4-amine has a molecular weight of 469.52 g/mol, XLogP of 1.23, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dioxo-5-[[(7R,10R)-5,5,12,12-tetramethyl-4,6,8,11,13-pentaoxatricyclo[8.3.0.03,7]tridecan-9-yl]methoxy]-1H-2λ6,1,3-benzothiadiazin-4-amine is sourced from PubChem (CID 134386360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).