(2S)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide

C21H24F3N3O3S — CID 2655742

IUPAC(2S)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide
SMILESCc1ccc(C)c(S(=O)(=O)N2CCN([C@@H](C)C(=O)Nc3ccc(F)c(F)c3F)CC2)c1
InChIInChI=1S/C21H24F3N3O3S/c1-13-4-5-14(2)18(12-13)31(29,30)27-10-8-26(9-11-27)15(3)21(28)25-17-7-6-16(22)19(23)20(17)24/h4-7,12,15H,8-11H2,1-3H3,(H,25,28)/t15-/m0/s1
InChIKeyCBGNWMGGMHOJPG-HNNXBMFYSA-N
MW455.50 g/mol
LogP3.05
Rot. Bonds5

About (2S)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide

(2S)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide (PubChem CID 2655742) has the molecular formula C21H24F3N3O3S and a molecular weight of 455.50 g/mol. Its IUPAC name is (2S)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide
PubChem CID2655742
Molecular FormulaC21H24F3N3O3S
Molecular Weight455.50 g/mol
Exact Mass455.15
IUPAC Name(2S)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide
SMILESCc1ccc(C)c(S(=O)(=O)N2CCN([C@@H](C)C(=O)Nc3ccc(F)c(F)c3F)CC2)c1
InChIInChI=1S/C21H24F3N3O3S/c1-13-4-5-14(2)18(12-13)31(29,30)27-10-8-26(9-11-27)15(3)21(28)25-17-7-6-16(22)19(23)20(17)24/h4-7,12,15H,8-11H2,1-3H3,(H,25,28)/t15-/m0/s1
InChIKeyCBGNWMGGMHOJPG-HNNXBMFYSA-N
XLogP3.05
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.50
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-(2,5-dimethylphenyl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]propanamide
CID 9494294
2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide
CID 4849536
N-(4-chloro-2-fluorophenyl)-2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]propanamide
CID 24680009
2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(2,3,4-trifluorophenyl)acetamide
CID 2088389
(2S)-2-[4-(benzenesulfonyl)piperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide
CID 2655636
(2S)-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide
CID 2574388
N-tert-butyl-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]propanamide
CID 51242936
2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide
CID 16599163
2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-[(4-fluorophenyl)methyl]propanamide
CID 46674705
2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
CID 45354437
(2S)-2-(azocan-1-yl)-N-(2,3,4-trifluorophenyl)propanamide
CID 2655376
(2S)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-[(1S,2S)-2-methylcyclohexyl]propanamide
CID 11932663

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide?
The IUPAC name of (2S)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide (CID 2655742) is (2S)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide.
What is the SMILES notation for (2S)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide?
The canonical SMILES for (2S)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide is Cc1ccc(C)c(S(=O)(=O)N2CCN([C@@H](C)C(=O)Nc3ccc(F)c(F)c3F)CC2)c1.
What is the InChIKey of (2S)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide?
The InChIKey is CBGNWMGGMHOJPG-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H24F3N3O3S/c1-13-4-5-14(2)18(12-13)31(29,30)27-10-8-26(9-11-27)15(3)21(28)25-17-7-6-16(22)19(23)20(17)24/h4-7,12,15H,8-11H2,1-3H3,(H,25,28)/t15-/m0/s1.
What are the key properties of (2S)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide?
(2S)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide has a molecular weight of 455.50 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide is sourced from PubChem (CID 2655742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).