N-[1-[3-(aminomethyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(trifluoromethyl)benzenesulfonamide

C18H26F3N3O3S — CID 86813747

IUPACN-[1-[3-(aminomethyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCC(C)C(NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)N1CCCC(CN)C1
InChIInChI=1S/C18H26F3N3O3S/c1-12(2)16(17(25)24-8-4-5-13(10-22)11-24)23-28(26,27)15-7-3-6-14(9-15)18(19,20)21/h3,6-7,9,12-13,16,23H,4-5,8,10-11,22H2,1-2H3
InChIKeyUMSWQBBIUCAKMD-UHFFFAOYSA-N
MW421.49 g/mol
LogP2.21
Rot. Bonds6

About N-[1-[3-(aminomethyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(trifluoromethyl)benzenesulfonamide

N-[1-[3-(aminomethyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 86813747) has the molecular formula C18H26F3N3O3S and a molecular weight of 421.49 g/mol. Its IUPAC name is N-[1-[3-(aminomethyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[1-[3-(aminomethyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID86813747
Molecular FormulaC18H26F3N3O3S
Molecular Weight421.49 g/mol
Exact Mass421.16
IUPAC NameN-[1-[3-(aminomethyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCC(C)C(NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)N1CCCC(CN)C1
InChIInChI=1S/C18H26F3N3O3S/c1-12(2)16(17(25)24-8-4-5-13(10-22)11-24)23-28(26,27)15-7-3-6-14(9-15)18(19,20)21/h3,6-7,9,12-13,16,23H,4-5,8,10-11,22H2,1-2H3
InChIKeyUMSWQBBIUCAKMD-UHFFFAOYSA-N
XLogP2.21
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[1-[3-(aminomethyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(trifluoromethyl)benzenesulfonamide with MolForge

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Related Compounds

N-[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 51969222
(2R)-1-[(3R)-3-aminopiperidin-1-yl]-2-methyl-3-[3-(trifluoromethyl)phenyl]propan-1-one
CID 124593410
[(2R)-1-morpholin-4-yl-1-oxopropan-2-yl] (2S)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate
CID 41114940
(1-morpholin-4-yl-1-oxopropan-2-yl) 3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate
CID 3433708
N-[4-[3-(aminomethyl)pyrrolidin-1-yl]-4-oxobutyl]-3-(trifluoromethyl)benzenesulfonamide
CID 119486455
N-[2-[(3R)-3-aminopyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 119413147
2-fluoro-N-[3-methyl-1-[3-(methylaminomethyl)piperidin-1-yl]-1-oxobutan-2-yl]benzenesulfonamide
CID 119394799
(1,3-dioxoisoindol-2-yl)methyl 3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate
CID 42972090
[2-(azepan-1-yl)-2-oxoethyl] 4-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanoate
CID 3973703
(3S)-3-(aminomethyl)-N-[2-chloro-5-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 165430451
(2S,3R)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanoate
CID 2341191
N-cyclopropyl-N-[1-[(2S)-4-methyl-2-(3-methylbutylamino)pentanoyl]piperidin-3-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 24877155

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(aminomethyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[1-[3-(aminomethyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(trifluoromethyl)benzenesulfonamide (CID 86813747) is N-[1-[3-(aminomethyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[1-[3-(aminomethyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[1-[3-(aminomethyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(trifluoromethyl)benzenesulfonamide is CC(C)C(NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)N1CCCC(CN)C1.
What is the InChIKey of N-[1-[3-(aminomethyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is UMSWQBBIUCAKMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F3N3O3S/c1-12(2)16(17(25)24-8-4-5-13(10-22)11-24)23-28(26,27)15-7-3-6-14(9-15)18(19,20)21/h3,6-7,9,12-13,16,23H,4-5,8,10-11,22H2,1-2H3.
What are the key properties of N-[1-[3-(aminomethyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(trifluoromethyl)benzenesulfonamide?
N-[1-[3-(aminomethyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 421.49 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(aminomethyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 86813747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).