2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide

C23H28F3N3O3S — CID 4849536

IUPAC2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide
SMILESCc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(C)C(=O)Nc3ccc(F)c(F)c3F)CC2)c1C
InChIInChI=1S/C23H28F3N3O3S/c1-13-12-14(2)16(4)22(15(13)3)33(31,32)29-10-8-28(9-11-29)17(5)23(30)27-19-7-6-18(24)20(25)21(19)26/h6-7,12,17H,8-11H2,1-5H3,(H,27,30)
InChIKeyZHAPXUBGKCTJFT-UHFFFAOYSA-N
MW483.56 g/mol
LogP3.67
Rot. Bonds5

About 2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide

2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide (PubChem CID 4849536) has the molecular formula C23H28F3N3O3S and a molecular weight of 483.56 g/mol. Its IUPAC name is 2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide.

Molecular Properties

Compound Name2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide
PubChem CID4849536
Molecular FormulaC23H28F3N3O3S
Molecular Weight483.56 g/mol
Exact Mass483.18
IUPAC Name2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide
SMILESCc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(C)C(=O)Nc3ccc(F)c(F)c3F)CC2)c1C
InChIInChI=1S/C23H28F3N3O3S/c1-13-12-14(2)16(4)22(15(13)3)33(31,32)29-10-8-28(9-11-29)17(5)23(30)27-19-7-6-18(24)20(25)21(19)26/h6-7,12,17H,8-11H2,1-5H3,(H,27,30)
InChIKeyZHAPXUBGKCTJFT-UHFFFAOYSA-N
XLogP3.67
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.56
LogP ≤ 53.67
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)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide
CID 2655742
(2S)-2-[4-(benzenesulfonyl)piperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide
CID 2655636
2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide
CID 16599163
(2S)-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide
CID 2574388
N-(5-chloro-2-methylphenyl)-2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]propanamide
CID 55430844
(2S)-2-(azocan-1-yl)-N-(2,3,4-trifluorophenyl)propanamide
CID 2655376
N-(4-chloro-2-fluorophenyl)-2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]propanamide
CID 24680009
(2S)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]propanamide
CID 26450068
2-(4-methylpiperidin-1-yl)-N-(2,3,4-trifluorophenyl)propanamide
CID 18078449
(2S)-2-(4-pyrimidin-2-ylpiperazin-1-yl)-N-(2,3,4-trifluorophenyl)propanamide
CID 8023118
2-[4-(benzenesulfonyl)piperazin-1-yl]-N-(5-chloro-2-fluorophenyl)propanamide
CID 134038394
N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-2-(4-pyridin-3-ylsulfonylpiperazin-1-yl)propanamide
CID 55680040

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide?
The IUPAC name of 2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide (CID 4849536) is 2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide.
What is the SMILES notation for 2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide?
The canonical SMILES for 2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide is Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(C)C(=O)Nc3ccc(F)c(F)c3F)CC2)c1C.
What is the InChIKey of 2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide?
The InChIKey is ZHAPXUBGKCTJFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3N3O3S/c1-13-12-14(2)16(4)22(15(13)3)33(31,32)29-10-8-28(9-11-29)17(5)23(30)27-19-7-6-18(24)20(25)21(19)26/h6-7,12,17H,8-11H2,1-5H3,(H,27,30).
What are the key properties of 2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide?
2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide has a molecular weight of 483.56 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide is sourced from PubChem (CID 4849536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).