N-[[4-(cyclohexen-1-yl)piperidin-4-yl]-(dimethylsulfamoyl)methyl]-2-(trifluoromethoxy)benzamide

C22H30F3N3O4S — CID 22240616

IUPACN-[[4-(cyclohexen-1-yl)piperidin-4-yl]-(dimethylsulfamoyl)methyl]-2-(trifluoromethoxy)benzamide
SMILESCN(C)S(=O)(=O)C(NC(=O)c1ccccc1OC(F)(F)F)C1(C2=CCCCC2)CCNCC1
InChIInChI=1S/C22H30F3N3O4S/c1-28(2)33(30,31)20(21(12-14-26-15-13-21)16-8-4-3-5-9-16)27-19(29)17-10-6-7-11-18(17)32-22(23,24)25/h6-8,10-11,20,26H,3-5,9,12-15H2,1-2H3,(H,27,29)
InChIKeyLJMBPUQVQLFPDV-UHFFFAOYSA-N
MW489.56 g/mol
LogP3.40
Rot. Bonds7

About N-[[4-(cyclohexen-1-yl)piperidin-4-yl]-(dimethylsulfamoyl)methyl]-2-(trifluoromethoxy)benzamide

N-[[4-(cyclohexen-1-yl)piperidin-4-yl]-(dimethylsulfamoyl)methyl]-2-(trifluoromethoxy)benzamide (PubChem CID 22240616) has the molecular formula C22H30F3N3O4S and a molecular weight of 489.56 g/mol. Its IUPAC name is N-[[4-(cyclohexen-1-yl)piperidin-4-yl]-(dimethylsulfamoyl)methyl]-2-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[[4-(cyclohexen-1-yl)piperidin-4-yl]-(dimethylsulfamoyl)methyl]-2-(trifluoromethoxy)benzamide
PubChem CID22240616
Molecular FormulaC22H30F3N3O4S
Molecular Weight489.56 g/mol
Exact Mass489.19
IUPAC NameN-[[4-(cyclohexen-1-yl)piperidin-4-yl]-(dimethylsulfamoyl)methyl]-2-(trifluoromethoxy)benzamide
SMILESCN(C)S(=O)(=O)C(NC(=O)c1ccccc1OC(F)(F)F)C1(C2=CCCCC2)CCNCC1
InChIInChI=1S/C22H30F3N3O4S/c1-28(2)33(30,31)20(21(12-14-26-15-13-21)16-8-4-3-5-9-16)27-19(29)17-10-6-7-11-18(17)32-22(23,24)25/h6-8,10-11,20,26H,3-5,9,12-15H2,1-2H3,(H,27,29)
InChIKeyLJMBPUQVQLFPDV-UHFFFAOYSA-N
XLogP3.40
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.56
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(difluoromethoxy)-N-[dimethylsulfamoyl-(4-phenylpiperidin-4-yl)methyl]benzamide
CID 67420131
N-[dimethylsulfamoyl-(4-phenylpiperidin-4-yl)methyl]-2-fluorobenzamide
CID 67420672
N-[dimethylsulfamoyl-[4-(2-fluorophenyl)piperidin-4-yl]methyl]-2-hydroxy-6-methoxybenzamide
CID 67428801
N-(3-methylbutan-2-yl)-2-(trifluoromethoxy)benzamide
CID 164554378
N,N-dimethyl-2-(trifluoromethoxy)benzamide
CID 133060382
2-methoxy-N-[(4-phenylpiperidin-4-yl)-(propylsulfamoyl)methyl]benzamide
CID 67420983
N-[(4-fluorophenyl)methylsulfamoyl-(4-thiophen-2-ylpiperidin-4-yl)methyl]-2-methoxybenzamide
CID 67420764
(2-methylpiperidin-2-yl)-[2-(trifluoromethoxy)phenyl]methanone
CID 116614015
2-methoxy-N-[oxolan-2-ylmethylsulfamoyl-(4-phenylpiperidin-4-yl)methyl]benzamide
CID 67504804
[(1E)-cycloocten-1-yl]-[2-(trifluoromethoxy)phenyl]methanol
CID 106651033
4-piperidin-4-yl-N-propan-2-yl-2-(trifluoromethoxy)benzamide;hydrochloride
CID 166001167
1-[[[2-(trifluoromethoxy)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 120543771

Frequently Asked Questions

What is the IUPAC name of N-[[4-(cyclohexen-1-yl)piperidin-4-yl]-(dimethylsulfamoyl)methyl]-2-(trifluoromethoxy)benzamide?
The IUPAC name of N-[[4-(cyclohexen-1-yl)piperidin-4-yl]-(dimethylsulfamoyl)methyl]-2-(trifluoromethoxy)benzamide (CID 22240616) is N-[[4-(cyclohexen-1-yl)piperidin-4-yl]-(dimethylsulfamoyl)methyl]-2-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[[4-(cyclohexen-1-yl)piperidin-4-yl]-(dimethylsulfamoyl)methyl]-2-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[[4-(cyclohexen-1-yl)piperidin-4-yl]-(dimethylsulfamoyl)methyl]-2-(trifluoromethoxy)benzamide is CN(C)S(=O)(=O)C(NC(=O)c1ccccc1OC(F)(F)F)C1(C2=CCCCC2)CCNCC1.
What is the InChIKey of N-[[4-(cyclohexen-1-yl)piperidin-4-yl]-(dimethylsulfamoyl)methyl]-2-(trifluoromethoxy)benzamide?
The InChIKey is LJMBPUQVQLFPDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F3N3O4S/c1-28(2)33(30,31)20(21(12-14-26-15-13-21)16-8-4-3-5-9-16)27-19(29)17-10-6-7-11-18(17)32-22(23,24)25/h6-8,10-11,20,26H,3-5,9,12-15H2,1-2H3,(H,27,29).
What are the key properties of N-[[4-(cyclohexen-1-yl)piperidin-4-yl]-(dimethylsulfamoyl)methyl]-2-(trifluoromethoxy)benzamide?
N-[[4-(cyclohexen-1-yl)piperidin-4-yl]-(dimethylsulfamoyl)methyl]-2-(trifluoromethoxy)benzamide has a molecular weight of 489.56 g/mol, XLogP of 3.40, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(cyclohexen-1-yl)piperidin-4-yl]-(dimethylsulfamoyl)methyl]-2-(trifluoromethoxy)benzamide is sourced from PubChem (CID 22240616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).