N-[4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide

C27H36F3N3O2S — CID 126581729

IUPACN-[4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESO=S(=O)(NCCCCN1CCC(N2CCCCC2)CC1)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C27H36F3N3O2S/c28-27(29,30)24-10-6-22(7-11-24)23-8-12-26(13-9-23)36(34,35)31-16-2-5-17-32-20-14-25(15-21-32)33-18-3-1-4-19-33/h6-13,25,31H,1-5,14-21H2
InChIKeyPSKZBRNFSNCOSU-UHFFFAOYSA-N
MW523.67 g/mol
LogP5.38
Rot. Bonds9

About N-[4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide

N-[4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide (PubChem CID 126581729) has the molecular formula C27H36F3N3O2S and a molecular weight of 523.67 g/mol. Its IUPAC name is N-[4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide
PubChem CID126581729
Molecular FormulaC27H36F3N3O2S
Molecular Weight523.67 g/mol
Exact Mass523.25
IUPAC NameN-[4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESO=S(=O)(NCCCCN1CCC(N2CCCCC2)CC1)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C27H36F3N3O2S/c28-27(29,30)24-10-6-22(7-11-24)23-8-12-26(13-9-23)36(34,35)31-16-2-5-17-32-20-14-25(15-21-32)33-18-3-1-4-19-33/h6-13,25,31H,1-5,14-21H2
InChIKeyPSKZBRNFSNCOSU-UHFFFAOYSA-N
XLogP5.38
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.67
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-methylphenyl)-N-[4-(4-piperidin-1-ylpiperidin-1-yl)butyl]benzenesulfonamide
CID 123454556
4-(4-methylphenyl)-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]benzenesulfonamide
CID 118462234
4-bromo-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]benzenesulfonamide
CID 118462171
N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]-5-[4-(trifluoromethyl)phenyl]pyridine-2-carboxamide
CID 123757094
N-[4-[4-(2-ethoxy-4-methylphenyl)piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 10210186
N-(4-hydroxybutyl)-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 11682252
N-(3-piperidin-1-ylpropyl)-4-(trifluoromethoxy)benzenesulfonamide
CID 8824051
N-[5-(azepan-1-yl)pentyl]benzenesulfonamide
CID 110444590
N-(2-piperazin-1-ylethyl)-4-(trifluoromethyl)benzenesulfonamide
CID 119966218
4-[4-(hydroxymethyl)phenyl]-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]benzamide
CID 118462328
4-(4-nitrophenyl)-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]benzamide
CID 126577390
4-piperidin-1-yl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine
CID 27267003

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide?
The IUPAC name of N-[4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide (CID 126581729) is N-[4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide.
What is the SMILES notation for N-[4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide?
The canonical SMILES for N-[4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide is O=S(=O)(NCCCCN1CCC(N2CCCCC2)CC1)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of N-[4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide?
The InChIKey is PSKZBRNFSNCOSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36F3N3O2S/c28-27(29,30)24-10-6-22(7-11-24)23-8-12-26(13-9-23)36(34,35)31-16-2-5-17-32-20-14-25(15-21-32)33-18-3-1-4-19-33/h6-13,25,31H,1-5,14-21H2.
What are the key properties of N-[4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide?
N-[4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide has a molecular weight of 523.67 g/mol, XLogP of 5.38, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 126581729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).