5-sulfonyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-6-(trifluoromethyl)cyclohexa-1,3-diene-1-sulfonamide

C16H23F3N2O4S2 — CID 141159623

IUPAC5-sulfonyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-6-(trifluoromethyl)cyclohexa-1,3-diene-1-sulfonamide
SMILESCC1(C)CC(NS(=O)(=O)C2=CC=CC(=S(=O)=O)C2C(F)(F)F)CC(C)(C)N1
InChIInChI=1S/C16H23F3N2O4S2/c1-14(2)8-10(9-15(3,4)21-14)20-27(24,25)12-7-5-6-11(26(22)23)13(12)16(17,18)19/h5-7,10,13,20-21H,8-9H2,1-4H3
InChIKeyYBYYILPSMNJBFT-UHFFFAOYSA-N
MW428.50 g/mol
LogP1.90
Rot. Bonds3

About 5-sulfonyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-6-(trifluoromethyl)cyclohexa-1,3-diene-1-sulfonamide

5-sulfonyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-6-(trifluoromethyl)cyclohexa-1,3-diene-1-sulfonamide (PubChem CID 141159623) has the molecular formula C16H23F3N2O4S2 and a molecular weight of 428.50 g/mol. Its IUPAC name is 5-sulfonyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-6-(trifluoromethyl)cyclohexa-1,3-diene-1-sulfonamide.

Molecular Properties

Compound Name5-sulfonyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-6-(trifluoromethyl)cyclohexa-1,3-diene-1-sulfonamide
PubChem CID141159623
Molecular FormulaC16H23F3N2O4S2
Molecular Weight428.50 g/mol
Exact Mass428.11
IUPAC Name5-sulfonyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-6-(trifluoromethyl)cyclohexa-1,3-diene-1-sulfonamide
SMILESCC1(C)CC(NS(=O)(=O)C2=CC=CC(=S(=O)=O)C2C(F)(F)F)CC(C)(C)N1
InChIInChI=1S/C16H23F3N2O4S2/c1-14(2)8-10(9-15(3,4)21-14)20-27(24,25)12-7-5-6-11(26(22)23)13(12)16(17,18)19/h5-7,10,13,20-21H,8-9H2,1-4H3
InChIKeyYBYYILPSMNJBFT-UHFFFAOYSA-N
XLogP1.90
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-piperidin-4-yl-5-sulfonyl-6-(trifluoromethyl)cyclohexa-1,3-diene-1-sulfonamide
CID 141159564
N-piperidin-4-yl-6-(trifluoromethyl)cyclohexa-1,3-diene-1-sulfonamide
CID 170070186

Frequently Asked Questions

What is the IUPAC name of 5-sulfonyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-6-(trifluoromethyl)cyclohexa-1,3-diene-1-sulfonamide?
The IUPAC name of 5-sulfonyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-6-(trifluoromethyl)cyclohexa-1,3-diene-1-sulfonamide (CID 141159623) is 5-sulfonyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-6-(trifluoromethyl)cyclohexa-1,3-diene-1-sulfonamide.
What is the SMILES notation for 5-sulfonyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-6-(trifluoromethyl)cyclohexa-1,3-diene-1-sulfonamide?
The canonical SMILES for 5-sulfonyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-6-(trifluoromethyl)cyclohexa-1,3-diene-1-sulfonamide is CC1(C)CC(NS(=O)(=O)C2=CC=CC(=S(=O)=O)C2C(F)(F)F)CC(C)(C)N1.
What is the InChIKey of 5-sulfonyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-6-(trifluoromethyl)cyclohexa-1,3-diene-1-sulfonamide?
The InChIKey is YBYYILPSMNJBFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3N2O4S2/c1-14(2)8-10(9-15(3,4)21-14)20-27(24,25)12-7-5-6-11(26(22)23)13(12)16(17,18)19/h5-7,10,13,20-21H,8-9H2,1-4H3.
What are the key properties of 5-sulfonyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-6-(trifluoromethyl)cyclohexa-1,3-diene-1-sulfonamide?
5-sulfonyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-6-(trifluoromethyl)cyclohexa-1,3-diene-1-sulfonamide has a molecular weight of 428.50 g/mol, XLogP of 1.90, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-sulfonyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-6-(trifluoromethyl)cyclohexa-1,3-diene-1-sulfonamide is sourced from PubChem (CID 141159623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).