N-[(1-benzylpiperidin-1-ium-4-yl)methyl]-4-(trifluoromethyl)benzenesulfonamide

C20H24F3N2O2S+ — CID 7451559

IUPACN-[(1-benzylpiperidin-1-ium-4-yl)methyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NCC1CC[NH+](Cc2ccccc2)CC1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H23F3N2O2S/c21-20(22,23)18-6-8-19(9-7-18)28(26,27)24-14-16-10-12-25(13-11-16)15-17-4-2-1-3-5-17/h1-9,16,24H,10-15H2/p+1
InChIKeyHZQQVIJWHWREGB-UHFFFAOYSA-O
MW413.49 g/mol
LogP2.48
Rot. Bonds6

About N-[(1-benzylpiperidin-1-ium-4-yl)methyl]-4-(trifluoromethyl)benzenesulfonamide

N-[(1-benzylpiperidin-1-ium-4-yl)methyl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 7451559) has the molecular formula C20H24F3N2O2S+ and a molecular weight of 413.49 g/mol. Its IUPAC name is N-[(1-benzylpiperidin-1-ium-4-yl)methyl]-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(1-benzylpiperidin-1-ium-4-yl)methyl]-4-(trifluoromethyl)benzenesulfonamide
PubChem CID7451559
Molecular FormulaC20H24F3N2O2S+
Molecular Weight413.49 g/mol
Exact Mass413.15
IUPAC NameN-[(1-benzylpiperidin-1-ium-4-yl)methyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NCC1CC[NH+](Cc2ccccc2)CC1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H23F3N2O2S/c21-20(22,23)18-6-8-19(9-7-18)28(26,27)24-14-16-10-12-25(13-11-16)15-17-4-2-1-3-5-17/h1-9,16,24H,10-15H2/p+1
InChIKeyHZQQVIJWHWREGB-UHFFFAOYSA-O
XLogP2.48
TPSA50.61 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.49
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-(benzenesulfonamidomethyl)cyclohexyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 68813718
N-(1-benzylazetidin-2-yl)-4-(trifluoromethyl)benzenesulfonamide
CID 102013429
N-[[4-[5-(ethylamino)pentyl]cyclohexyl]methyl]-4-(trifluoromethyl)benzenesulfonamide
CID 90912734
N-(phenoxymethyl)-4-(trifluoromethyl)benzenesulfonamide
CID 70132879
N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide
CID 121108415
N-[[4-[4-(dimethylamino)butoxy]cyclohexyl]methyl]-4-(trifluoromethyl)benzenesulfonamide
CID 91476936
tert-butyl (3R)-3-[[[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]pyrrolidine-1-carboxylate
CID 66559419
N-[4-[(1-benzylpiperidin-1-ium-4-yl)sulfamoyl]phenyl]acetamide
CID 7195986
4-benzyl-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidine
CID 3855275
N-[[4-[(pyridine-3-carbonylamino)carbamoyl]cyclohexyl]methyl]-4-(trifluoromethyl)benzenesulfonamide
CID 11784998
4-(cyclobutylmethylsulfamoyl)benzoic acid
CID 43275322
4-tert-butyl-N-[(1-methylpiperidin-4-yl)methyl]benzenesulfonamide
CID 16887423

Frequently Asked Questions

What is the IUPAC name of N-[(1-benzylpiperidin-1-ium-4-yl)methyl]-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[(1-benzylpiperidin-1-ium-4-yl)methyl]-4-(trifluoromethyl)benzenesulfonamide (CID 7451559) is N-[(1-benzylpiperidin-1-ium-4-yl)methyl]-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[(1-benzylpiperidin-1-ium-4-yl)methyl]-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[(1-benzylpiperidin-1-ium-4-yl)methyl]-4-(trifluoromethyl)benzenesulfonamide is O=S(=O)(NCC1CC[NH+](Cc2ccccc2)CC1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[(1-benzylpiperidin-1-ium-4-yl)methyl]-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is HZQQVIJWHWREGB-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H23F3N2O2S/c21-20(22,23)18-6-8-19(9-7-18)28(26,27)24-14-16-10-12-25(13-11-16)15-17-4-2-1-3-5-17/h1-9,16,24H,10-15H2/p+1.
What are the key properties of N-[(1-benzylpiperidin-1-ium-4-yl)methyl]-4-(trifluoromethyl)benzenesulfonamide?
N-[(1-benzylpiperidin-1-ium-4-yl)methyl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 413.49 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzylpiperidin-1-ium-4-yl)methyl]-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 7451559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).