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

C26H35F3N2O4S — CID 23446504

IUPACN-[4-[6-[4-(hydroxymethyl)piperidin-1-yl]hexoxy]phenyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide
SMILESCN(c1ccc(OCCCCCCN2CCC(CO)CC2)cc1)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H35F3N2O4S/c1-30(36(33,34)25-12-6-22(7-13-25)26(27,28)29)23-8-10-24(11-9-23)35-19-5-3-2-4-16-31-17-14-21(20-32)15-18-31/h6-13,21,32H,2-5,14-20H2,1H3
InChIKeyNNJFGADVARDLFS-UHFFFAOYSA-N
MW528.64 g/mol
LogP5.17
Rot. Bonds12

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

N-[4-[6-[4-(hydroxymethyl)piperidin-1-yl]hexoxy]phenyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 23446504) has the molecular formula C26H35F3N2O4S and a molecular weight of 528.64 g/mol. Its IUPAC name is N-[4-[6-[4-(hydroxymethyl)piperidin-1-yl]hexoxy]phenyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[4-[6-[4-(hydroxymethyl)piperidin-1-yl]hexoxy]phenyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide
PubChem CID23446504
Molecular FormulaC26H35F3N2O4S
Molecular Weight528.64 g/mol
Exact Mass528.23
IUPAC NameN-[4-[6-[4-(hydroxymethyl)piperidin-1-yl]hexoxy]phenyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide
SMILESCN(c1ccc(OCCCCCCN2CCC(CO)CC2)cc1)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H35F3N2O4S/c1-30(36(33,34)25-12-6-22(7-13-25)26(27,28)29)23-8-10-24(11-9-23)35-19-5-3-2-4-16-31-17-14-21(20-32)15-18-31/h6-13,21,32H,2-5,14-20H2,1H3
InChIKeyNNJFGADVARDLFS-UHFFFAOYSA-N
XLogP5.17
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.64
LogP ≤ 55.17
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-hydroxypiperidin-1-yl)hexoxy]phenyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide
CID 23446484
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
[1-[2-(4-methoxyphenoxy)ethyl]piperidin-4-yl]methanol
CID 60768510
2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]acetamide
CID 3625049
[1-[4-(3-ethylphenoxy)butyl]piperidin-4-yl]methanol
CID 142203164
4-tert-butyl-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]benzenesulfonamide
CID 23446635
[1-[2-(4-tert-butylphenyl)sulfonylethyl]piperidin-4-yl]methanol
CID 111564963
N,4-dimethyl-N-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide
CID 17247239

Frequently Asked Questions

What is the IUPAC name of N-[4-[6-[4-(hydroxymethyl)piperidin-1-yl]hexoxy]phenyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[4-[6-[4-(hydroxymethyl)piperidin-1-yl]hexoxy]phenyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide (CID 23446504) is N-[4-[6-[4-(hydroxymethyl)piperidin-1-yl]hexoxy]phenyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[4-[6-[4-(hydroxymethyl)piperidin-1-yl]hexoxy]phenyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[4-[6-[4-(hydroxymethyl)piperidin-1-yl]hexoxy]phenyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide is CN(c1ccc(OCCCCCCN2CCC(CO)CC2)cc1)S(=O)(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[4-[6-[4-(hydroxymethyl)piperidin-1-yl]hexoxy]phenyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is NNJFGADVARDLFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35F3N2O4S/c1-30(36(33,34)25-12-6-22(7-13-25)26(27,28)29)23-8-10-24(11-9-23)35-19-5-3-2-4-16-31-17-14-21(20-32)15-18-31/h6-13,21,32H,2-5,14-20H2,1H3.
What are the key properties of N-[4-[6-[4-(hydroxymethyl)piperidin-1-yl]hexoxy]phenyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide?
N-[4-[6-[4-(hydroxymethyl)piperidin-1-yl]hexoxy]phenyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 528.64 g/mol, XLogP of 5.17, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-[4-(hydroxymethyl)piperidin-1-yl]hexoxy]phenyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 23446504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).