N-(1-adamantyl)-1,1,2,2,3,3-hexafluoro-N'-methylsulfonylpropane-1,3-disulfonamide

C14H20F6N2O6S3 — CID 118517348

IUPACN-(1-adamantyl)-1,1,2,2,3,3-hexafluoro-N'-methylsulfonylpropane-1,3-disulfonamide
SMILESCS(=O)(=O)NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H20F6N2O6S3/c1-29(23,24)22-31(27,28)14(19,20)12(15,16)13(17,18)30(25,26)21-11-5-8-2-9(6-11)4-10(3-8)7-11/h8-10,21-22H,2-7H2,1H3
InChIKeyQGQLOWPYCATZKL-UHFFFAOYSA-N
MW522.51 g/mol
LogP1.57
Rot. Bonds8

About N-(1-adamantyl)-1,1,2,2,3,3-hexafluoro-N'-methylsulfonylpropane-1,3-disulfonamide

N-(1-adamantyl)-1,1,2,2,3,3-hexafluoro-N'-methylsulfonylpropane-1,3-disulfonamide (PubChem CID 118517348) has the molecular formula C14H20F6N2O6S3 and a molecular weight of 522.51 g/mol. Its IUPAC name is N-(1-adamantyl)-1,1,2,2,3,3-hexafluoro-N'-methylsulfonylpropane-1,3-disulfonamide.

Molecular Properties

Compound NameN-(1-adamantyl)-1,1,2,2,3,3-hexafluoro-N'-methylsulfonylpropane-1,3-disulfonamide
PubChem CID118517348
Molecular FormulaC14H20F6N2O6S3
Molecular Weight522.51 g/mol
Exact Mass522.04
IUPAC NameN-(1-adamantyl)-1,1,2,2,3,3-hexafluoro-N'-methylsulfonylpropane-1,3-disulfonamide
SMILESCS(=O)(=O)NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H20F6N2O6S3/c1-29(23,24)22-31(27,28)14(19,20)12(15,16)13(17,18)30(25,26)21-11-5-8-2-9(6-11)4-10(3-8)7-11/h8-10,21-22H,2-7H2,1H3
InChIKeyQGQLOWPYCATZKL-UHFFFAOYSA-N
XLogP1.57
TPSA126.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.51
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-1,1,2,2,3,3-hexafluoro-N'-methylsulfonylpropane-1,3-disulfonamide?
The IUPAC name of N-(1-adamantyl)-1,1,2,2,3,3-hexafluoro-N'-methylsulfonylpropane-1,3-disulfonamide (CID 118517348) is N-(1-adamantyl)-1,1,2,2,3,3-hexafluoro-N'-methylsulfonylpropane-1,3-disulfonamide.
What is the SMILES notation for N-(1-adamantyl)-1,1,2,2,3,3-hexafluoro-N'-methylsulfonylpropane-1,3-disulfonamide?
The canonical SMILES for N-(1-adamantyl)-1,1,2,2,3,3-hexafluoro-N'-methylsulfonylpropane-1,3-disulfonamide is CS(=O)(=O)NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(1-adamantyl)-1,1,2,2,3,3-hexafluoro-N'-methylsulfonylpropane-1,3-disulfonamide?
The InChIKey is QGQLOWPYCATZKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F6N2O6S3/c1-29(23,24)22-31(27,28)14(19,20)12(15,16)13(17,18)30(25,26)21-11-5-8-2-9(6-11)4-10(3-8)7-11/h8-10,21-22H,2-7H2,1H3.
What are the key properties of N-(1-adamantyl)-1,1,2,2,3,3-hexafluoro-N'-methylsulfonylpropane-1,3-disulfonamide?
N-(1-adamantyl)-1,1,2,2,3,3-hexafluoro-N'-methylsulfonylpropane-1,3-disulfonamide has a molecular weight of 522.51 g/mol, XLogP of 1.57, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-1,1,2,2,3,3-hexafluoro-N'-methylsulfonylpropane-1,3-disulfonamide is sourced from PubChem (CID 118517348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).