N-(1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-yl)adamantane-1-carboxamide

C17H20N2O5S2 — CID 6616573

IUPACN-(1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-yl)adamantane-1-carboxamide
SMILESO=C(NN1S(=O)(=O)c2ccccc2S1(=O)=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H20N2O5S2/c20-16(17-8-11-5-12(9-17)7-13(6-11)10-17)18-19-25(21,22)14-3-1-2-4-15(14)26(19,23)24/h1-4,11-13H,5-10H2,(H,18,20)
InChIKeyUODCCASZZYWVMO-UHFFFAOYSA-N
MW396.49 g/mol
LogP1.63
Rot. Bonds2

About N-(1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-yl)adamantane-1-carboxamide

N-(1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-yl)adamantane-1-carboxamide (PubChem CID 6616573) has the molecular formula C17H20N2O5S2 and a molecular weight of 396.49 g/mol. Its IUPAC name is N-(1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-yl)adamantane-1-carboxamide.

Molecular Properties

Compound NameN-(1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-yl)adamantane-1-carboxamide
PubChem CID6616573
Molecular FormulaC17H20N2O5S2
Molecular Weight396.49 g/mol
Exact Mass396.08
IUPAC NameN-(1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-yl)adamantane-1-carboxamide
SMILESO=C(NN1S(=O)(=O)c2ccccc2S1(=O)=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H20N2O5S2/c20-16(17-8-11-5-12(9-17)7-13(6-11)10-17)18-19-25(21,22)14-3-1-2-4-15(14)26(19,23)24/h1-4,11-13H,5-10H2,(H,18,20)
InChIKeyUODCCASZZYWVMO-UHFFFAOYSA-N
XLogP1.63
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(benzenecarbonothioyl)adamantane-1-carboxamide
CID 135032274
N-[2-[(2-cyanoacetyl)amino]phenyl]adamantane-1-carboxamide
CID 108922974
N-[(3aS,4R,7S,7aR)-1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl]adamantane-1-carboxamide
CID 98345048
1-adamantyl-(4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)methanone
CID 46908488
N-(benzylideneamino)adamantane-1-carboxamide
CID 2837531
N-(1,3-dioxobenzo[de]isoquinolin-2-yl)adamantane-1-carboxamide
CID 7791643
N-[(Z)-(2-hydroxyphenyl)methylideneamino]adamantane-1-carboxamide
CID 136705004
N-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]adamantane-1-carboxamide
CID 23310261
N'-(2-chlorophenyl)adamantane-1-carbohydrazide
CID 24864649
N-[3-(2-iodoanilino)-3-oxopropyl]adamantane-1-carboxamide
CID 17490902
S-phenyl adamantane-1-carbothioate
CID 139084175
N-[2-oxo-2-(2-piperidin-1-ylanilino)ethyl]adamantane-1-carboxamide
CID 46798897

Frequently Asked Questions

What is the IUPAC name of N-(1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-yl)adamantane-1-carboxamide?
The IUPAC name of N-(1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-yl)adamantane-1-carboxamide (CID 6616573) is N-(1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-yl)adamantane-1-carboxamide.
What is the SMILES notation for N-(1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-yl)adamantane-1-carboxamide?
The canonical SMILES for N-(1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-yl)adamantane-1-carboxamide is O=C(NN1S(=O)(=O)c2ccccc2S1(=O)=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-yl)adamantane-1-carboxamide?
The InChIKey is UODCCASZZYWVMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O5S2/c20-16(17-8-11-5-12(9-17)7-13(6-11)10-17)18-19-25(21,22)14-3-1-2-4-15(14)26(19,23)24/h1-4,11-13H,5-10H2,(H,18,20).
What are the key properties of N-(1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-yl)adamantane-1-carboxamide?
N-(1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-yl)adamantane-1-carboxamide has a molecular weight of 396.49 g/mol, XLogP of 1.63, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-yl)adamantane-1-carboxamide is sourced from PubChem (CID 6616573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).