N-[1-[(2S)-4-methyl-2-(methylamino)pentanoyl]piperidin-4-yl]-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide

C22H34F3N3O3S — CID 11562005

IUPACN-[1-[(2S)-4-methyl-2-(methylamino)pentanoyl]piperidin-4-yl]-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide
SMILESCN[C@@H](CC(C)C)C(=O)N1CCC(N(C(C)C)S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H34F3N3O3S/c1-15(2)13-20(26-5)21(29)27-11-9-18(10-12-27)28(16(3)4)32(30,31)19-8-6-7-17(14-19)22(23,24)25/h6-8,14-16,18,20,26H,9-13H2,1-5H3/t20-/m0/s1
InChIKeyRRVHYUQQXWHTCK-FQEVSTJZSA-N
MW477.59 g/mol
LogP3.73
Rot. Bonds8

About N-[1-[(2S)-4-methyl-2-(methylamino)pentanoyl]piperidin-4-yl]-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide

N-[1-[(2S)-4-methyl-2-(methylamino)pentanoyl]piperidin-4-yl]-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 11562005) has the molecular formula C22H34F3N3O3S and a molecular weight of 477.59 g/mol. Its IUPAC name is N-[1-[(2S)-4-methyl-2-(methylamino)pentanoyl]piperidin-4-yl]-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[1-[(2S)-4-methyl-2-(methylamino)pentanoyl]piperidin-4-yl]-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide
PubChem CID11562005
Molecular FormulaC22H34F3N3O3S
Molecular Weight477.59 g/mol
Exact Mass477.23
IUPAC NameN-[1-[(2S)-4-methyl-2-(methylamino)pentanoyl]piperidin-4-yl]-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide
SMILESCN[C@@H](CC(C)C)C(=O)N1CCC(N(C(C)C)S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H34F3N3O3S/c1-15(2)13-20(26-5)21(29)27-11-9-18(10-12-27)28(16(3)4)32(30,31)19-8-6-7-17(14-19)22(23,24)25/h6-8,14-16,18,20,26H,9-13H2,1-5H3/t20-/m0/s1
InChIKeyRRVHYUQQXWHTCK-FQEVSTJZSA-N
XLogP3.73
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.59
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-Fluorobenzenesulfonyl)-N-(3-methylbutyl)piperidine-2-carboxamide
CID 6619133
(S)-N-butyl-3-((S)-2-(4-fluorophenylsulfonamido)-3-methylbutanamido)-5-methyl-2-oxohexanamide
CID 9956417
(2S)-N-[(3aS,4R,6aR)-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-(dimethylamino)-4-methylpentanamide
CID 66590331
(2S)-N-[(3aS,4R,6aR)-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-methyl-2-(methylamino)pentanamide
CID 66590630
N-{(1S)-1-{[4-(3-Aminopropyl)piperazin-1-YL]carbonyl}-4-[(diaminomethylene)amino]butyl}-3-(trifluoromethyl)benzenesulfonamide
CID 6852123
2,2-Dimethyl-N-[1-(3-trifluoromethyl-benzenesulfonyl)-piperidin-4-yl]-propionamide
CID 646229
Cyclohexanecarboxylic acid [1-(4-fluoro-benzenesulfonyl)-piperidin-4-yl]-amide
CID 3218790
2,2-Dimethyl-N-[1-(4-trifluoromethyl-benzenesulfonyl)-piperidin-4-yl]-propionamide
CID 3218828
1-[(4-methylphenyl)sulfonyl]-N-[3-(2-methylpiperidin-1-yl)propyl]piperidine-3-carboxamide
CID 3240900
4-methyl-N-[4-methyl-1-(4-methylpiperidin-1-yl)-1-oxopentan-2-yl]benzenesulfonamide
CID 3447109
2-(3,5-dimethylpiperidin-1-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 4834443
N-[2-(dimethylamino)-2-phenylethyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
CID 4877700

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2S)-4-methyl-2-(methylamino)pentanoyl]piperidin-4-yl]-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[1-[(2S)-4-methyl-2-(methylamino)pentanoyl]piperidin-4-yl]-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide (CID 11562005) is N-[1-[(2S)-4-methyl-2-(methylamino)pentanoyl]piperidin-4-yl]-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[1-[(2S)-4-methyl-2-(methylamino)pentanoyl]piperidin-4-yl]-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[1-[(2S)-4-methyl-2-(methylamino)pentanoyl]piperidin-4-yl]-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide is CN[C@@H](CC(C)C)C(=O)N1CCC(N(C(C)C)S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of N-[1-[(2S)-4-methyl-2-(methylamino)pentanoyl]piperidin-4-yl]-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is RRVHYUQQXWHTCK-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H34F3N3O3S/c1-15(2)13-20(26-5)21(29)27-11-9-18(10-12-27)28(16(3)4)32(30,31)19-8-6-7-17(14-19)22(23,24)25/h6-8,14-16,18,20,26H,9-13H2,1-5H3/t20-/m0/s1.
What are the key properties of N-[1-[(2S)-4-methyl-2-(methylamino)pentanoyl]piperidin-4-yl]-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide?
N-[1-[(2S)-4-methyl-2-(methylamino)pentanoyl]piperidin-4-yl]-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 477.59 g/mol, XLogP of 3.73, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2S)-4-methyl-2-(methylamino)pentanoyl]piperidin-4-yl]-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 11562005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).