(2S)-N-(2-methoxyethyl)-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanamide

C17H24F3N3O4S — CID 9493338

IUPAC(2S)-N-(2-methoxyethyl)-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanamide
SMILESCOCCNC(=O)[C@H](C)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C17H24F3N3O4S/c1-13(16(24)21-6-11-27-2)22-7-9-23(10-8-22)28(25,26)15-5-3-4-14(12-15)17(18,19)20/h3-5,12-13H,6-11H2,1-2H3,(H,21,24)/t13-/m0/s1
InChIKeyPTAFRUIQVOFFRD-ZDUSSCGKSA-N
MW423.46 g/mol
LogP1.16
Rot. Bonds7

About (2S)-N-(2-methoxyethyl)-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanamide

(2S)-N-(2-methoxyethyl)-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanamide (PubChem CID 9493338) has the molecular formula C17H24F3N3O4S and a molecular weight of 423.46 g/mol. Its IUPAC name is (2S)-N-(2-methoxyethyl)-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-(2-methoxyethyl)-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanamide
PubChem CID9493338
Molecular FormulaC17H24F3N3O4S
Molecular Weight423.46 g/mol
Exact Mass423.14
IUPAC Name(2S)-N-(2-methoxyethyl)-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanamide
SMILESCOCCNC(=O)[C@H](C)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C17H24F3N3O4S/c1-13(16(24)21-6-11-27-2)22-7-9-23(10-8-22)28(25,26)15-5-3-4-14(12-15)17(18,19)20/h3-5,12-13H,6-11H2,1-2H3,(H,21,24)/t13-/m0/s1
InChIKeyPTAFRUIQVOFFRD-ZDUSSCGKSA-N
XLogP1.16
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.46
LogP ≤ 51.16
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

(2S)-N-propyl-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanamide
CID 9493354
(2S)-N-ethyl-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanamide
CID 8689356
N-(2-methylpropylcarbamoyl)-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanamide
CID 55502775
N-(2-methoxyethyl)-2-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino]oxyacetamide
CID 25126240
N-(3-methylphenyl)-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanamide
CID 42912172
N-(3-methoxypropyl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
CID 24686101
1-[2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanoyl]imidazolidin-2-one
CID 45352676
N-propan-2-yl-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetamide
CID 40752351
1-[(1R)-1-phenylethyl]-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 30493587
N-butan-2-yl-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetamide
CID 42913680
N-ethyl-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetamide
CID 37307613
1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 697906

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-methoxyethyl)-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanamide?
The IUPAC name of (2S)-N-(2-methoxyethyl)-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanamide (CID 9493338) is (2S)-N-(2-methoxyethyl)-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanamide.
What is the SMILES notation for (2S)-N-(2-methoxyethyl)-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanamide?
The canonical SMILES for (2S)-N-(2-methoxyethyl)-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanamide is COCCNC(=O)[C@H](C)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of (2S)-N-(2-methoxyethyl)-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanamide?
The InChIKey is PTAFRUIQVOFFRD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H24F3N3O4S/c1-13(16(24)21-6-11-27-2)22-7-9-23(10-8-22)28(25,26)15-5-3-4-14(12-15)17(18,19)20/h3-5,12-13H,6-11H2,1-2H3,(H,21,24)/t13-/m0/s1.
What are the key properties of (2S)-N-(2-methoxyethyl)-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanamide?
(2S)-N-(2-methoxyethyl)-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanamide has a molecular weight of 423.46 g/mol, XLogP of 1.16, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-methoxyethyl)-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanamide is sourced from PubChem (CID 9493338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).