N-(1,1-difluoro-2-morpholin-4-yl-2-oxoethyl)sulfonyl-1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonamide

C14H19F8N3O8S3 — CID 58051964

IUPACN-(1,1-difluoro-2-morpholin-4-yl-2-oxoethyl)sulfonyl-1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonamide
SMILESO=C(N1CCOCC1)C(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCCCC1
InChIInChI=1S/C14H19F8N3O8S3/c15-11(16,10(26)24-6-8-33-9-7-24)34(27,28)23-35(29,30)13(19,20)12(17,18)14(21,22)36(31,32)25-4-2-1-3-5-25/h23H,1-9H2
InChIKeyQRBLBEZRJLQDAW-UHFFFAOYSA-N
MW605.50 g/mol
LogP0.32
Rot. Bonds9

About N-(1,1-difluoro-2-morpholin-4-yl-2-oxoethyl)sulfonyl-1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonamide

N-(1,1-difluoro-2-morpholin-4-yl-2-oxoethyl)sulfonyl-1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonamide (PubChem CID 58051964) has the molecular formula C14H19F8N3O8S3 and a molecular weight of 605.50 g/mol. Its IUPAC name is N-(1,1-difluoro-2-morpholin-4-yl-2-oxoethyl)sulfonyl-1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonamide.

Molecular Properties

Compound NameN-(1,1-difluoro-2-morpholin-4-yl-2-oxoethyl)sulfonyl-1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonamide
PubChem CID58051964
Molecular FormulaC14H19F8N3O8S3
Molecular Weight605.50 g/mol
Exact Mass605.02
IUPAC NameN-(1,1-difluoro-2-morpholin-4-yl-2-oxoethyl)sulfonyl-1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonamide
SMILESO=C(N1CCOCC1)C(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCCCC1
InChIInChI=1S/C14H19F8N3O8S3/c15-11(16,10(26)24-6-8-33-9-7-24)34(27,28)23-35(29,30)13(19,20)12(17,18)14(21,22)36(31,32)25-4-2-1-3-5-25/h23H,1-9H2
InChIKeyQRBLBEZRJLQDAW-UHFFFAOYSA-N
XLogP0.32
TPSA147.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.50
LogP ≤ 50.32
H-Bond Donors ≤ 51
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 N-(1,1-difluoro-2-morpholin-4-yl-2-oxoethyl)sulfonyl-1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonamide?
The IUPAC name of N-(1,1-difluoro-2-morpholin-4-yl-2-oxoethyl)sulfonyl-1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonamide (CID 58051964) is N-(1,1-difluoro-2-morpholin-4-yl-2-oxoethyl)sulfonyl-1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonamide.
What is the SMILES notation for N-(1,1-difluoro-2-morpholin-4-yl-2-oxoethyl)sulfonyl-1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonamide?
The canonical SMILES for N-(1,1-difluoro-2-morpholin-4-yl-2-oxoethyl)sulfonyl-1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonamide is O=C(N1CCOCC1)C(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCCCC1.
What is the InChIKey of N-(1,1-difluoro-2-morpholin-4-yl-2-oxoethyl)sulfonyl-1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonamide?
The InChIKey is QRBLBEZRJLQDAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F8N3O8S3/c15-11(16,10(26)24-6-8-33-9-7-24)34(27,28)23-35(29,30)13(19,20)12(17,18)14(21,22)36(31,32)25-4-2-1-3-5-25/h23H,1-9H2.
What are the key properties of N-(1,1-difluoro-2-morpholin-4-yl-2-oxoethyl)sulfonyl-1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonamide?
N-(1,1-difluoro-2-morpholin-4-yl-2-oxoethyl)sulfonyl-1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonamide has a molecular weight of 605.50 g/mol, XLogP of 0.32, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-difluoro-2-morpholin-4-yl-2-oxoethyl)sulfonyl-1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonamide is sourced from PubChem (CID 58051964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).