N-[4-[6-(4-hydroxypiperidin-1-yl)hexoxy]phenyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide

C25H33F3N2O4S — CID 23446484

IUPACN-[4-[6-(4-hydroxypiperidin-1-yl)hexoxy]phenyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide
SMILESCN(c1ccc(OCCCCCCN2CCC(O)CC2)cc1)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H33F3N2O4S/c1-29(35(32,33)24-12-6-20(7-13-24)25(26,27)28)21-8-10-23(11-9-21)34-19-5-3-2-4-16-30-17-14-22(31)15-18-30/h6-13,22,31H,2-5,14-19H2,1H3
InChIKeyBPPZFCWJIDOXKS-UHFFFAOYSA-N
MW514.61 g/mol
LogP4.93
Rot. Bonds11

About N-[4-[6-(4-hydroxypiperidin-1-yl)hexoxy]phenyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide

N-[4-[6-(4-hydroxypiperidin-1-yl)hexoxy]phenyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 23446484) has the molecular formula C25H33F3N2O4S and a molecular weight of 514.61 g/mol. Its IUPAC name is N-[4-[6-(4-hydroxypiperidin-1-yl)hexoxy]phenyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[4-[6-(4-hydroxypiperidin-1-yl)hexoxy]phenyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide
PubChem CID23446484
Molecular FormulaC25H33F3N2O4S
Molecular Weight514.61 g/mol
Exact Mass514.21
IUPAC NameN-[4-[6-(4-hydroxypiperidin-1-yl)hexoxy]phenyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide
SMILESCN(c1ccc(OCCCCCCN2CCC(O)CC2)cc1)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H33F3N2O4S/c1-29(35(32,33)24-12-6-20(7-13-24)25(26,27)28)21-8-10-23(11-9-21)34-19-5-3-2-4-16-30-17-14-22(31)15-18-30/h6-13,22,31H,2-5,14-19H2,1H3
InChIKeyBPPZFCWJIDOXKS-UHFFFAOYSA-N
XLogP4.93
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.61
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[6-[4-(hydroxymethyl)piperidin-1-yl]hexoxy]phenyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide
CID 23446504
N-methyl-N-[4-(6-morpholin-4-ylhexoxy)phenyl]-4-(trifluoromethyl)benzenesulfonamide
CID 23446712
N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]-4-(trifluoromethyl)benzenesulfonamide
CID 23446661
2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]-N-(3-morpholin-4-ylpropyl)acetamide
CID 4130735
1-[2-[4-(dimethylsulfamoyl)phenoxy]ethyl]piperidine-4-carboxylic acid;hydrochloride
CID 119906798
4-butoxy-N-methyl-N-[4-[6-[methyl(pentyl)amino]hexoxy]phenyl]benzenesulfonamide
CID 70009575
2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]acetamide
CID 3625049
N-[3-(4-hydroxypiperidin-1-yl)propyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 111429533
1-(4-hydroxypiperidin-1-yl)-2-[4-(trifluoromethyl)phenoxy]ethanone
CID 110895179
4-tert-butyl-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]benzenesulfonamide
CID 23446635
2,2-difluoro-N-[3-(4-hydroxypiperidin-1-yl)propyl]-2-(4-methoxyphenyl)acetamide
CID 109476397
2-[4-[benzenesulfonyl(methyl)amino]phenoxy]-N-(3-morpholin-4-ylpropyl)acetamide
CID 92649125

Frequently Asked Questions

What is the IUPAC name of N-[4-[6-(4-hydroxypiperidin-1-yl)hexoxy]phenyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[4-[6-(4-hydroxypiperidin-1-yl)hexoxy]phenyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide (CID 23446484) is N-[4-[6-(4-hydroxypiperidin-1-yl)hexoxy]phenyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[4-[6-(4-hydroxypiperidin-1-yl)hexoxy]phenyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[4-[6-(4-hydroxypiperidin-1-yl)hexoxy]phenyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide is CN(c1ccc(OCCCCCCN2CCC(O)CC2)cc1)S(=O)(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[4-[6-(4-hydroxypiperidin-1-yl)hexoxy]phenyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is BPPZFCWJIDOXKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33F3N2O4S/c1-29(35(32,33)24-12-6-20(7-13-24)25(26,27)28)21-8-10-23(11-9-21)34-19-5-3-2-4-16-30-17-14-22(31)15-18-30/h6-13,22,31H,2-5,14-19H2,1H3.
What are the key properties of N-[4-[6-(4-hydroxypiperidin-1-yl)hexoxy]phenyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide?
N-[4-[6-(4-hydroxypiperidin-1-yl)hexoxy]phenyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 514.61 g/mol, XLogP of 4.93, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-(4-hydroxypiperidin-1-yl)hexoxy]phenyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 23446484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).