4-(4-fluorophenyl)sulfonyl-3-N-(2-methoxyethyl)-1-N-(4-methylphenyl)piperazine-1,3-dicarboxamide

C22H27FN4O5S — CID 134084984

IUPAC4-(4-fluorophenyl)sulfonyl-3-N-(2-methoxyethyl)-1-N-(4-methylphenyl)piperazine-1,3-dicarboxamide
SMILESCOCCNC(=O)C1CN(C(=O)Nc2ccc(C)cc2)CCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C22H27FN4O5S/c1-16-3-7-18(8-4-16)25-22(29)26-12-13-27(20(15-26)21(28)24-11-14-32-2)33(30,31)19-9-5-17(23)6-10-19/h3-10,20H,11-15H2,1-2H3,(H,24,28)(H,25,29)
InChIKeyAMEQMHAWZMHTSP-UHFFFAOYSA-N
MW478.55 g/mol
LogP1.80
Rot. Bonds7

About 4-(4-fluorophenyl)sulfonyl-3-N-(2-methoxyethyl)-1-N-(4-methylphenyl)piperazine-1,3-dicarboxamide

4-(4-fluorophenyl)sulfonyl-3-N-(2-methoxyethyl)-1-N-(4-methylphenyl)piperazine-1,3-dicarboxamide (PubChem CID 134084984) has the molecular formula C22H27FN4O5S and a molecular weight of 478.55 g/mol. Its IUPAC name is 4-(4-fluorophenyl)sulfonyl-3-N-(2-methoxyethyl)-1-N-(4-methylphenyl)piperazine-1,3-dicarboxamide.

Molecular Properties

Compound Name4-(4-fluorophenyl)sulfonyl-3-N-(2-methoxyethyl)-1-N-(4-methylphenyl)piperazine-1,3-dicarboxamide
PubChem CID134084984
Molecular FormulaC22H27FN4O5S
Molecular Weight478.55 g/mol
Exact Mass478.17
IUPAC Name4-(4-fluorophenyl)sulfonyl-3-N-(2-methoxyethyl)-1-N-(4-methylphenyl)piperazine-1,3-dicarboxamide
SMILESCOCCNC(=O)C1CN(C(=O)Nc2ccc(C)cc2)CCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C22H27FN4O5S/c1-16-3-7-18(8-4-16)25-22(29)26-12-13-27(20(15-26)21(28)24-11-14-32-2)33(30,31)19-9-5-17(23)6-10-19/h3-10,20H,11-15H2,1-2H3,(H,24,28)(H,25,29)
InChIKeyAMEQMHAWZMHTSP-UHFFFAOYSA-N
XLogP1.80
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(4-fluorophenyl)sulfonyl-3-N-methyl-1-N-(4-methylphenyl)piperazine-1,3-dicarboxamide
CID 134084972
4-(4-chlorophenyl)sulfonyl-1-N-(4-fluorophenyl)-3-N-[(3-methoxyphenyl)methyl]piperazine-1,3-dicarboxamide
CID 134085217
methyl 4-[[4-(4-fluorophenyl)sulfonyl-3-[(3-methoxyphenyl)methylcarbamoyl]piperazine-1-carbonyl]amino]benzoate
CID 134085045
(2S)-1-(4-fluorophenyl)sulfonyl-N-(4-methylphenyl)piperidine-2-carboxamide
CID 92887637
(2S)-N-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxamide
CID 8744138
1-N-(4-methylphenyl)-3-N-(oxolan-2-ylmethyl)-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1,3-dicarboxamide
CID 134085134
(2R,4S)-1-(4-fluorophenyl)sulfonyl-N-(2-methoxyethyl)-4-phenoxypyrrolidine-2-carboxamide
CID 110196927
(1S,2S,5R)-N-(4-fluorophenyl)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 124808065
1-[4-[(4-fluorophenyl)sulfonylamino]benzoyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
CID 50830840
4-(4-fluorophenyl)-N-[4-(2-methoxyethylcarbamoyl)phenyl]piperazine-1-carboxamide
CID 56763318
methyl 3-[[1-(4-fluorophenyl)sulfonylpiperidine-2-carbonyl]amino]propanoate
CID 53263010
4-(4-fluorophenyl)sulfonyl-N-(4-methylphenyl)piperidine-1-carboxamide
CID 90589838

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)sulfonyl-3-N-(2-methoxyethyl)-1-N-(4-methylphenyl)piperazine-1,3-dicarboxamide?
The IUPAC name of 4-(4-fluorophenyl)sulfonyl-3-N-(2-methoxyethyl)-1-N-(4-methylphenyl)piperazine-1,3-dicarboxamide (CID 134084984) is 4-(4-fluorophenyl)sulfonyl-3-N-(2-methoxyethyl)-1-N-(4-methylphenyl)piperazine-1,3-dicarboxamide.
What is the SMILES notation for 4-(4-fluorophenyl)sulfonyl-3-N-(2-methoxyethyl)-1-N-(4-methylphenyl)piperazine-1,3-dicarboxamide?
The canonical SMILES for 4-(4-fluorophenyl)sulfonyl-3-N-(2-methoxyethyl)-1-N-(4-methylphenyl)piperazine-1,3-dicarboxamide is COCCNC(=O)C1CN(C(=O)Nc2ccc(C)cc2)CCN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 4-(4-fluorophenyl)sulfonyl-3-N-(2-methoxyethyl)-1-N-(4-methylphenyl)piperazine-1,3-dicarboxamide?
The InChIKey is AMEQMHAWZMHTSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O5S/c1-16-3-7-18(8-4-16)25-22(29)26-12-13-27(20(15-26)21(28)24-11-14-32-2)33(30,31)19-9-5-17(23)6-10-19/h3-10,20H,11-15H2,1-2H3,(H,24,28)(H,25,29).
What are the key properties of 4-(4-fluorophenyl)sulfonyl-3-N-(2-methoxyethyl)-1-N-(4-methylphenyl)piperazine-1,3-dicarboxamide?
4-(4-fluorophenyl)sulfonyl-3-N-(2-methoxyethyl)-1-N-(4-methylphenyl)piperazine-1,3-dicarboxamide has a molecular weight of 478.55 g/mol, XLogP of 1.80, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)sulfonyl-3-N-(2-methoxyethyl)-1-N-(4-methylphenyl)piperazine-1,3-dicarboxamide is sourced from PubChem (CID 134084984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).