N-[2-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-2-fluorobenzamide

C23H28FN3O4S — CID 46581941

IUPACN-[2-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-2-fluorobenzamide
SMILESCCC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)CNC(=O)c3ccccc3F)CC2)cc1
InChIInChI=1S/C23H28FN3O4S/c1-3-17(2)18-8-10-19(11-9-18)32(30,31)27-14-12-26(13-15-27)22(28)16-25-23(29)20-6-4-5-7-21(20)24/h4-11,17H,3,12-16H2,1-2H3,(H,25,29)
InChIKeyWMUAVLJHTLEGOM-UHFFFAOYSA-N
MW461.56 g/mol
LogP2.60
Rot. Bonds7

About N-[2-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-2-fluorobenzamide

N-[2-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-2-fluorobenzamide (PubChem CID 46581941) has the molecular formula C23H28FN3O4S and a molecular weight of 461.56 g/mol. Its IUPAC name is N-[2-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[2-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-2-fluorobenzamide
PubChem CID46581941
Molecular FormulaC23H28FN3O4S
Molecular Weight461.56 g/mol
Exact Mass461.18
IUPAC NameN-[2-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-2-fluorobenzamide
SMILESCCC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)CNC(=O)c3ccccc3F)CC2)cc1
InChIInChI=1S/C23H28FN3O4S/c1-3-17(2)18-8-10-19(11-9-18)32(30,31)27-14-12-26(13-15-27)22(28)16-25-23(29)20-6-4-5-7-21(20)24/h4-11,17H,3,12-16H2,1-2H3,(H,25,29)
InChIKeyWMUAVLJHTLEGOM-UHFFFAOYSA-N
XLogP2.60
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-2-fluorobenzamide
CID 27510219
N-[2-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]cyclopentanecarboxamide
CID 55648006
[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-(2-methylphenyl)methanone
CID 43011160
[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-(2,5-difluorophenyl)methanone
CID 43022485
1-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-2-(dimethylamino)ethanone
CID 51224909
2-ethoxy-N-[2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
CID 24552245
[2-[4-[4-[(2R)-butan-2-yl]phenyl]sulfonylpiperazin-1-yl]-2-oxoethyl] 2-methoxyacetate
CID 9230162
N-(2-bromophenyl)-4-(4-butan-2-ylphenyl)sulfonylpiperazine-1-carboxamide
CID 17217976
2-ethoxy-N-[2-oxo-2-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]ethyl]benzamide
CID 46559478
[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-pyridin-2-ylmethanone
CID 42905627
N-[2-oxo-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]benzamide
CID 26778544
2-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 4883653

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-2-fluorobenzamide?
The IUPAC name of N-[2-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-2-fluorobenzamide (CID 46581941) is N-[2-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-2-fluorobenzamide.
What is the SMILES notation for N-[2-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-2-fluorobenzamide?
The canonical SMILES for N-[2-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-2-fluorobenzamide is CCC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)CNC(=O)c3ccccc3F)CC2)cc1.
What is the InChIKey of N-[2-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-2-fluorobenzamide?
The InChIKey is WMUAVLJHTLEGOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3O4S/c1-3-17(2)18-8-10-19(11-9-18)32(30,31)27-14-12-26(13-15-27)22(28)16-25-23(29)20-6-4-5-7-21(20)24/h4-11,17H,3,12-16H2,1-2H3,(H,25,29).
What are the key properties of N-[2-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-2-fluorobenzamide?
N-[2-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-2-fluorobenzamide has a molecular weight of 461.56 g/mol, XLogP of 2.60, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-2-fluorobenzamide is sourced from PubChem (CID 46581941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).