N-[1-[2-(2-methoxyethylamino)acetyl]piperidin-4-yl]-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide

C20H30F3N3O4S — CID 24883410

IUPACN-[1-[2-(2-methoxyethylamino)acetyl]piperidin-4-yl]-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide
SMILESCOCCNCC(=O)N1CCC(N(C(C)C)S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H30F3N3O4S/c1-15(2)26(31(28,29)18-6-4-5-16(13-18)20(21,22)23)17-7-10-25(11-8-17)19(27)14-24-9-12-30-3/h4-6,13,15,17,24H,7-12,14H2,1-3H3
InChIKeyCFRRDKUNLTWPOB-UHFFFAOYSA-N
MW465.54 g/mol
LogP2.33
Rot. Bonds9

About N-[1-[2-(2-methoxyethylamino)acetyl]piperidin-4-yl]-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide

N-[1-[2-(2-methoxyethylamino)acetyl]piperidin-4-yl]-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 24883410) has the molecular formula C20H30F3N3O4S and a molecular weight of 465.54 g/mol. Its IUPAC name is N-[1-[2-(2-methoxyethylamino)acetyl]piperidin-4-yl]-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[1-[2-(2-methoxyethylamino)acetyl]piperidin-4-yl]-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide
PubChem CID24883410
Molecular FormulaC20H30F3N3O4S
Molecular Weight465.54 g/mol
Exact Mass465.19
IUPAC NameN-[1-[2-(2-methoxyethylamino)acetyl]piperidin-4-yl]-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide
SMILESCOCCNCC(=O)N1CCC(N(C(C)C)S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H30F3N3O4S/c1-15(2)26(31(28,29)18-6-4-5-16(13-18)20(21,22)23)17-7-10-25(11-8-17)19(27)14-24-9-12-30-3/h4-6,13,15,17,24H,7-12,14H2,1-3H3
InChIKeyCFRRDKUNLTWPOB-UHFFFAOYSA-N
XLogP2.33
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.54
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,2-Dimethyl-N-[1-(3-trifluoromethyl-benzenesulfonyl)-piperidin-4-yl]-propionamide
CID 646229
N-cyclohexyl-4-methyl-N-[2-(morpholin-4-yl)-2-oxoethyl]benzenesulfonamide
CID 1154655
2,2-Dimethyl-N-[1-(4-trifluoromethyl-benzenesulfonyl)-piperidin-4-yl]-propionamide
CID 3218828
N-[2-(cyclohexen-1-yl)ethyl]-N'-[[3-(2,5-difluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 4341568
N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 4850617
2-[Ethyl-(4-fluoro-benzenesulfonyl)-amino]-N-(3-morpholin-4-yl-propyl)-acetamide
CID 6493539
N1-(2-(cyclohex-1-en-1-yl)ethyl)-N2-((3-((4-fluoro-2-methylphenyl)sulfonyl)-1,3-oxazinan-2-yl)methyl)oxalamide
CID 12005843
N1-(2-(cyclohex-1-en-1-yl)ethyl)-N2-((3-((2,5-dimethylphenyl)sulfonyl)-1,3-oxazinan-2-yl)methyl)oxalamide
CID 12005878
N-[(S)-4-guanidino-1-(morpholine-4-carbonyl)-butyl]-3-trifluoromethyl-benzenesulfonamide
CID 16111857
N1-(3-morpholinopropyl)-N2-((3-tosyloxazolidin-2-yl)methyl)oxalamide
CID 16807599
N1-cyclopentyl-N2-(2-(1-((2,5-dimethylphenyl)sulfonyl)piperidin-2-yl)ethyl)oxalamide
CID 16829787
N1-cyclohexyl-N2-((3-((2,5-dimethylphenyl)sulfonyl)-1,3-oxazinan-2-yl)methyl)oxalamide
CID 18562559

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(2-methoxyethylamino)acetyl]piperidin-4-yl]-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[1-[2-(2-methoxyethylamino)acetyl]piperidin-4-yl]-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide (CID 24883410) is N-[1-[2-(2-methoxyethylamino)acetyl]piperidin-4-yl]-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[1-[2-(2-methoxyethylamino)acetyl]piperidin-4-yl]-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[1-[2-(2-methoxyethylamino)acetyl]piperidin-4-yl]-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide is COCCNCC(=O)N1CCC(N(C(C)C)S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of N-[1-[2-(2-methoxyethylamino)acetyl]piperidin-4-yl]-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is CFRRDKUNLTWPOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30F3N3O4S/c1-15(2)26(31(28,29)18-6-4-5-16(13-18)20(21,22)23)17-7-10-25(11-8-17)19(27)14-24-9-12-30-3/h4-6,13,15,17,24H,7-12,14H2,1-3H3.
What are the key properties of N-[1-[2-(2-methoxyethylamino)acetyl]piperidin-4-yl]-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide?
N-[1-[2-(2-methoxyethylamino)acetyl]piperidin-4-yl]-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 465.54 g/mol, XLogP of 2.33, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(2-methoxyethylamino)acetyl]piperidin-4-yl]-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 24883410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).