2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-N-(3-methyl-4-pyrrolidin-1-ylphenyl)acetamide

C23H28F2N4O3S — CID 16576216

IUPAC2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-N-(3-methyl-4-pyrrolidin-1-ylphenyl)acetamide
SMILESCc1cc(NC(=O)CN2CCN(S(=O)(=O)c3c(F)cccc3F)CC2)ccc1N1CCCC1
InChIInChI=1S/C23H28F2N4O3S/c1-17-15-18(7-8-21(17)28-9-2-3-10-28)26-22(30)16-27-11-13-29(14-12-27)33(31,32)23-19(24)5-4-6-20(23)25/h4-8,15H,2-3,9-14,16H2,1H3,(H,26,30)
InChIKeyXXOPLSWYCPLCAD-UHFFFAOYSA-N
MW478.57 g/mol
LogP2.82
Rot. Bonds6

About 2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-N-(3-methyl-4-pyrrolidin-1-ylphenyl)acetamide

2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-N-(3-methyl-4-pyrrolidin-1-ylphenyl)acetamide (PubChem CID 16576216) has the molecular formula C23H28F2N4O3S and a molecular weight of 478.57 g/mol. Its IUPAC name is 2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-N-(3-methyl-4-pyrrolidin-1-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-N-(3-methyl-4-pyrrolidin-1-ylphenyl)acetamide
PubChem CID16576216
Molecular FormulaC23H28F2N4O3S
Molecular Weight478.57 g/mol
Exact Mass478.19
IUPAC Name2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-N-(3-methyl-4-pyrrolidin-1-ylphenyl)acetamide
SMILESCc1cc(NC(=O)CN2CCN(S(=O)(=O)c3c(F)cccc3F)CC2)ccc1N1CCCC1
InChIInChI=1S/C23H28F2N4O3S/c1-17-15-18(7-8-21(17)28-9-2-3-10-28)26-22(30)16-27-11-13-29(14-12-27)33(31,32)23-19(24)5-4-6-20(23)25/h4-8,15H,2-3,9-14,16H2,1H3,(H,26,30)
InChIKeyXXOPLSWYCPLCAD-UHFFFAOYSA-N
XLogP2.82
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-N-(3,4-dimethylphenyl)acetamide
CID 17390954
2-[4-(2-fluorophenyl)piperazin-1-yl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 4818382
N-(3-fluoro-4-methylphenyl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]acetamide
CID 5190053
2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-N-(methylcarbamoyl)acetamide
CID 9023338
2-(2,6-dichlorophenyl)-N-(3-methyl-4-pyrrolidin-1-ylphenyl)acetamide
CID 55451728
2-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-N-(4-methyl-3-nitrophenyl)acetamide
CID 46802186
N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide
CID 37023704
2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(3-fluorophenyl)acetamide
CID 8730879
N-(3-fluoro-4-methylphenyl)-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 4244458
2-[4-(2-fluorophenyl)piperazin-1-yl]-N-(3-morpholin-4-ylsulfonylphenyl)acetamide
CID 3876207
N-(2,6-dimethylphenyl)-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 27181214
N-(3-fluorophenyl)-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]acetamide
CID 4824691

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-N-(3-methyl-4-pyrrolidin-1-ylphenyl)acetamide?
The IUPAC name of 2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-N-(3-methyl-4-pyrrolidin-1-ylphenyl)acetamide (CID 16576216) is 2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-N-(3-methyl-4-pyrrolidin-1-ylphenyl)acetamide.
What is the SMILES notation for 2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-N-(3-methyl-4-pyrrolidin-1-ylphenyl)acetamide?
The canonical SMILES for 2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-N-(3-methyl-4-pyrrolidin-1-ylphenyl)acetamide is Cc1cc(NC(=O)CN2CCN(S(=O)(=O)c3c(F)cccc3F)CC2)ccc1N1CCCC1.
What is the InChIKey of 2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-N-(3-methyl-4-pyrrolidin-1-ylphenyl)acetamide?
The InChIKey is XXOPLSWYCPLCAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F2N4O3S/c1-17-15-18(7-8-21(17)28-9-2-3-10-28)26-22(30)16-27-11-13-29(14-12-27)33(31,32)23-19(24)5-4-6-20(23)25/h4-8,15H,2-3,9-14,16H2,1H3,(H,26,30).
What are the key properties of 2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-N-(3-methyl-4-pyrrolidin-1-ylphenyl)acetamide?
2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-N-(3-methyl-4-pyrrolidin-1-ylphenyl)acetamide has a molecular weight of 478.57 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-N-(3-methyl-4-pyrrolidin-1-ylphenyl)acetamide is sourced from PubChem (CID 16576216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).