N-[(2S)-1-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]-1-oxopropan-2-yl]-2-(trifluoromethyl)benzenesulfonamide

C22H30F3N3O4S — CID 55949695

IUPACN-[(2S)-1-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]-1-oxopropan-2-yl]-2-(trifluoromethyl)benzenesulfonamide
SMILESCC1CCN(C(=O)C2CCN(C(=O)[C@H](C)NS(=O)(=O)c3ccccc3C(F)(F)F)CC2)CC1
InChIInChI=1S/C22H30F3N3O4S/c1-15-7-11-28(12-8-15)21(30)17-9-13-27(14-10-17)20(29)16(2)26-33(31,32)19-6-4-3-5-18(19)22(23,24)25/h3-6,15-17,26H,7-14H2,1-2H3/t16-/m0/s1
InChIKeyDWYXUUFJLBLSTP-INIZCTEOSA-N
MW489.56 g/mol
LogP2.87
Rot. Bonds5

About N-[(2S)-1-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]-1-oxopropan-2-yl]-2-(trifluoromethyl)benzenesulfonamide

N-[(2S)-1-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]-1-oxopropan-2-yl]-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 55949695) has the molecular formula C22H30F3N3O4S and a molecular weight of 489.56 g/mol. Its IUPAC name is N-[(2S)-1-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]-1-oxopropan-2-yl]-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-1-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]-1-oxopropan-2-yl]-2-(trifluoromethyl)benzenesulfonamide
PubChem CID55949695
Molecular FormulaC22H30F3N3O4S
Molecular Weight489.56 g/mol
Exact Mass489.19
IUPAC NameN-[(2S)-1-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]-1-oxopropan-2-yl]-2-(trifluoromethyl)benzenesulfonamide
SMILESCC1CCN(C(=O)C2CCN(C(=O)[C@H](C)NS(=O)(=O)c3ccccc3C(F)(F)F)CC2)CC1
InChIInChI=1S/C22H30F3N3O4S/c1-15-7-11-28(12-8-15)21(30)17-9-13-27(14-10-17)20(29)16(2)26-33(31,32)19-6-4-3-5-18(19)22(23,24)25/h3-6,15-17,26H,7-14H2,1-2H3/t16-/m0/s1
InChIKeyDWYXUUFJLBLSTP-INIZCTEOSA-N
XLogP2.87
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.56
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S)-1-[4-(morpholine-4-carbonyl)piperidin-1-yl]-1-oxopropan-2-yl]-2-(trifluoromethyl)benzenesulfonamide
CID 55938474
1-[2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoyl]pyrrolidine-3-carboxylic acid
CID 119355103
N-[1-[4-(methylamino)piperidin-1-yl]-1-oxopropan-2-yl]-2-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 119563131
N-[(2R)-1-[4-(4-hydroxybenzoyl)piperidin-1-yl]-1-oxopropan-2-yl]-2-(trifluoromethyl)benzenesulfonamide
CID 51930348
N-[(2S)-1-oxo-1-[4-(propylsulfonylamino)piperidin-1-yl]propan-2-yl]-2-(trifluoromethyl)benzenesulfonamide
CID 55939135
tert-butyl N-[1-[(2S)-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoyl]piperidin-4-yl]carbamate
CID 55939956
N-[(2S)-1-[4-(2-hydroxybenzoyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-(trifluoromethyl)benzenesulfonamide
CID 55940072
N-[(2S)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(trifluoromethyl)benzenesulfonamide
CID 31279711
N-[1-[2-(methylaminomethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 119651384
2-fluoro-N-[(2S)-3-methyl-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide
CID 18108508
ethyl 4-[[(2S)-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoyl]amino]piperidine-1-carboxylate
CID 31339737
N-[(2S)-1-[2-(4-fluorophenyl)morpholin-4-yl]-1-oxopropan-2-yl]-2-(trifluoromethyl)benzenesulfonamide
CID 55938300

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]-1-oxopropan-2-yl]-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[(2S)-1-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]-1-oxopropan-2-yl]-2-(trifluoromethyl)benzenesulfonamide (CID 55949695) is N-[(2S)-1-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]-1-oxopropan-2-yl]-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[(2S)-1-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]-1-oxopropan-2-yl]-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[(2S)-1-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]-1-oxopropan-2-yl]-2-(trifluoromethyl)benzenesulfonamide is CC1CCN(C(=O)C2CCN(C(=O)[C@H](C)NS(=O)(=O)c3ccccc3C(F)(F)F)CC2)CC1.
What is the InChIKey of N-[(2S)-1-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]-1-oxopropan-2-yl]-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is DWYXUUFJLBLSTP-INIZCTEOSA-N. The full InChI is InChI=1S/C22H30F3N3O4S/c1-15-7-11-28(12-8-15)21(30)17-9-13-27(14-10-17)20(29)16(2)26-33(31,32)19-6-4-3-5-18(19)22(23,24)25/h3-6,15-17,26H,7-14H2,1-2H3/t16-/m0/s1.
What are the key properties of N-[(2S)-1-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]-1-oxopropan-2-yl]-2-(trifluoromethyl)benzenesulfonamide?
N-[(2S)-1-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]-1-oxopropan-2-yl]-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 489.56 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]-1-oxopropan-2-yl]-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 55949695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).