2-adamantyloxysulfonyl-[1,1,2,2,3,3,4,4-octafluoro-4-(2-oxopiperidin-1-yl)sulfonylbutyl]sulfonylazanide

C19H23F8N2O8S3- — CID 140750769

IUPAC2-adamantyloxysulfonyl-[1,1,2,2,3,3,4,4-octafluoro-4-(2-oxopiperidin-1-yl)sulfonylbutyl]sulfonylazanide
SMILESO=C1CCCCN1S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[N-]S(=O)(=O)OC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C19H23F8N2O8S3/c20-16(21,17(22,23)19(26,27)39(33,34)29-4-2-1-3-14(29)30)18(24,25)38(31,32)28-40(35,36)37-15-12-6-10-5-11(8-12)9-13(15)7-10/h10-13,15H,1-9H2/q-1
InChIKeyVNGTZZZWSFMVNI-UHFFFAOYSA-N
MW655.58 g/mol
LogP3.57
Rot. Bonds10

About 2-adamantyloxysulfonyl-[1,1,2,2,3,3,4,4-octafluoro-4-(2-oxopiperidin-1-yl)sulfonylbutyl]sulfonylazanide

2-adamantyloxysulfonyl-[1,1,2,2,3,3,4,4-octafluoro-4-(2-oxopiperidin-1-yl)sulfonylbutyl]sulfonylazanide (PubChem CID 140750769) has the molecular formula C19H23F8N2O8S3- and a molecular weight of 655.58 g/mol. Its IUPAC name is 2-adamantyloxysulfonyl-[1,1,2,2,3,3,4,4-octafluoro-4-(2-oxopiperidin-1-yl)sulfonylbutyl]sulfonylazanide.

Molecular Properties

Compound Name2-adamantyloxysulfonyl-[1,1,2,2,3,3,4,4-octafluoro-4-(2-oxopiperidin-1-yl)sulfonylbutyl]sulfonylazanide
PubChem CID140750769
Molecular FormulaC19H23F8N2O8S3-
Molecular Weight655.58 g/mol
Exact Mass655.05
IUPAC Name2-adamantyloxysulfonyl-[1,1,2,2,3,3,4,4-octafluoro-4-(2-oxopiperidin-1-yl)sulfonylbutyl]sulfonylazanide
SMILESO=C1CCCCN1S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[N-]S(=O)(=O)OC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C19H23F8N2O8S3/c20-16(21,17(22,23)19(26,27)39(33,34)29-4-2-1-3-14(29)30)18(24,25)38(31,32)28-40(35,36)37-15-12-6-10-5-11(8-12)9-13(15)7-10/h10-13,15H,1-9H2/q-1
InChIKeyVNGTZZZWSFMVNI-UHFFFAOYSA-N
XLogP3.57
TPSA146.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500655.58
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 2-adamantyloxysulfonyl-[1,1,2,2,3,3,4,4-octafluoro-4-(2-oxopiperidin-1-yl)sulfonylbutyl]sulfonylazanide?
The IUPAC name of 2-adamantyloxysulfonyl-[1,1,2,2,3,3,4,4-octafluoro-4-(2-oxopiperidin-1-yl)sulfonylbutyl]sulfonylazanide (CID 140750769) is 2-adamantyloxysulfonyl-[1,1,2,2,3,3,4,4-octafluoro-4-(2-oxopiperidin-1-yl)sulfonylbutyl]sulfonylazanide.
What is the SMILES notation for 2-adamantyloxysulfonyl-[1,1,2,2,3,3,4,4-octafluoro-4-(2-oxopiperidin-1-yl)sulfonylbutyl]sulfonylazanide?
The canonical SMILES for 2-adamantyloxysulfonyl-[1,1,2,2,3,3,4,4-octafluoro-4-(2-oxopiperidin-1-yl)sulfonylbutyl]sulfonylazanide is O=C1CCCCN1S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[N-]S(=O)(=O)OC1C2CC3CC(C2)CC1C3.
What is the InChIKey of 2-adamantyloxysulfonyl-[1,1,2,2,3,3,4,4-octafluoro-4-(2-oxopiperidin-1-yl)sulfonylbutyl]sulfonylazanide?
The InChIKey is VNGTZZZWSFMVNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F8N2O8S3/c20-16(21,17(22,23)19(26,27)39(33,34)29-4-2-1-3-14(29)30)18(24,25)38(31,32)28-40(35,36)37-15-12-6-10-5-11(8-12)9-13(15)7-10/h10-13,15H,1-9H2/q-1.
What are the key properties of 2-adamantyloxysulfonyl-[1,1,2,2,3,3,4,4-octafluoro-4-(2-oxopiperidin-1-yl)sulfonylbutyl]sulfonylazanide?
2-adamantyloxysulfonyl-[1,1,2,2,3,3,4,4-octafluoro-4-(2-oxopiperidin-1-yl)sulfonylbutyl]sulfonylazanide has a molecular weight of 655.58 g/mol, XLogP of 3.57, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-adamantyloxysulfonyl-[1,1,2,2,3,3,4,4-octafluoro-4-(2-oxopiperidin-1-yl)sulfonylbutyl]sulfonylazanide is sourced from PubChem (CID 140750769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).