2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-[(4-fluorophenyl)methyl]propanamide

C22H28FN3O3S — CID 46674705

IUPAC2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-[(4-fluorophenyl)methyl]propanamide
SMILESCc1ccc(C)c(S(=O)(=O)N2CCN(C(C)C(=O)NCc3ccc(F)cc3)CC2)c1
InChIInChI=1S/C22H28FN3O3S/c1-16-4-5-17(2)21(14-16)30(28,29)26-12-10-25(11-13-26)18(3)22(27)24-15-19-6-8-20(23)9-7-19/h4-9,14,18H,10-13,15H2,1-3H3,(H,24,27)
InChIKeyWRMJPXOGGWLKOE-UHFFFAOYSA-N
MW433.55 g/mol
LogP2.45
Rot. Bonds6

About 2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-[(4-fluorophenyl)methyl]propanamide

2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-[(4-fluorophenyl)methyl]propanamide (PubChem CID 46674705) has the molecular formula C22H28FN3O3S and a molecular weight of 433.55 g/mol. Its IUPAC name is 2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-[(4-fluorophenyl)methyl]propanamide.

Molecular Properties

Compound Name2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-[(4-fluorophenyl)methyl]propanamide
PubChem CID46674705
Molecular FormulaC22H28FN3O3S
Molecular Weight433.55 g/mol
Exact Mass433.18
IUPAC Name2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-[(4-fluorophenyl)methyl]propanamide
SMILESCc1ccc(C)c(S(=O)(=O)N2CCN(C(C)C(=O)NCc3ccc(F)cc3)CC2)c1
InChIInChI=1S/C22H28FN3O3S/c1-16-4-5-17(2)21(14-16)30(28,29)26-12-10-25(11-13-26)18(3)22(27)24-15-19-6-8-20(23)9-7-19/h4-9,14,18H,10-13,15H2,1-3H3,(H,24,27)
InChIKeyWRMJPXOGGWLKOE-UHFFFAOYSA-N
XLogP2.45
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-fluorophenyl)methyl]-2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]propanamide
CID 55430511
2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-[(3-methoxyphenyl)methyl]propanamide
CID 55526128
(2S)-N-[(4-fluorophenyl)methyl]-2-[4-[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]piperazin-1-yl]propanamide
CID 30958923
N-tert-butyl-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]propanamide
CID 51242936
(2S)-N-(2,5-dimethylphenyl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]propanamide
CID 9494294
(2S)-N-[(4-methylphenyl)methyl]-2-(4-methylsulfonylpiperazin-1-yl)propanamide
CID 31873600
(2S)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide
CID 2655742
N-cyclopropyl-2-[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]propanamide
CID 46457701
4-(2,4-dimethylphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide
CID 9207906
2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-[(2-methoxyphenyl)methyl]propanamide
CID 24680018
2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
CID 45354437
(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 2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-[(4-fluorophenyl)methyl]propanamide?
The IUPAC name of 2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-[(4-fluorophenyl)methyl]propanamide (CID 46674705) is 2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-[(4-fluorophenyl)methyl]propanamide.
What is the SMILES notation for 2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-[(4-fluorophenyl)methyl]propanamide?
The canonical SMILES for 2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-[(4-fluorophenyl)methyl]propanamide is Cc1ccc(C)c(S(=O)(=O)N2CCN(C(C)C(=O)NCc3ccc(F)cc3)CC2)c1.
What is the InChIKey of 2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-[(4-fluorophenyl)methyl]propanamide?
The InChIKey is WRMJPXOGGWLKOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3O3S/c1-16-4-5-17(2)21(14-16)30(28,29)26-12-10-25(11-13-26)18(3)22(27)24-15-19-6-8-20(23)9-7-19/h4-9,14,18H,10-13,15H2,1-3H3,(H,24,27).
What are the key properties of 2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-[(4-fluorophenyl)methyl]propanamide?
2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-[(4-fluorophenyl)methyl]propanamide has a molecular weight of 433.55 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-[(4-fluorophenyl)methyl]propanamide is sourced from PubChem (CID 46674705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).