2-fluoro-N-[2-oxo-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethyl]benzamide

C21H22FN3O4S — CID 6223925

IUPAC2-fluoro-N-[2-oxo-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethyl]benzamide
SMILESO=C(NCC(=O)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)c1ccccc1F
InChIInChI=1S/C21H22FN3O4S/c22-19-9-5-4-8-18(19)21(27)23-16-20(26)24-11-13-25(14-12-24)30(28,29)15-10-17-6-2-1-3-7-17/h1-10,15H,11-14,16H2,(H,23,27)/b15-10+
InChIKeyBXVHPCDVYSVWKZ-XNTDXEJSSA-N
MW431.49 g/mol
LogP1.70
Rot. Bonds6

About 2-fluoro-N-[2-oxo-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethyl]benzamide

2-fluoro-N-[2-oxo-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethyl]benzamide (PubChem CID 6223925) has the molecular formula C21H22FN3O4S and a molecular weight of 431.49 g/mol. Its IUPAC name is 2-fluoro-N-[2-oxo-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[2-oxo-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethyl]benzamide
PubChem CID6223925
Molecular FormulaC21H22FN3O4S
Molecular Weight431.49 g/mol
Exact Mass431.13
IUPAC Name2-fluoro-N-[2-oxo-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethyl]benzamide
SMILESO=C(NCC(=O)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)c1ccccc1F
InChIInChI=1S/C21H22FN3O4S/c22-19-9-5-4-8-18(19)21(27)23-16-20(26)24-11-13-25(14-12-24)30(28,29)15-10-17-6-2-1-3-7-17/h1-10,15H,11-14,16H2,(H,23,27)/b15-10+
InChIKeyBXVHPCDVYSVWKZ-XNTDXEJSSA-N
XLogP1.70
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[2-oxo-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethyl]benzamide?
The IUPAC name of 2-fluoro-N-[2-oxo-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethyl]benzamide (CID 6223925) is 2-fluoro-N-[2-oxo-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethyl]benzamide.
What is the SMILES notation for 2-fluoro-N-[2-oxo-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethyl]benzamide?
The canonical SMILES for 2-fluoro-N-[2-oxo-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethyl]benzamide is O=C(NCC(=O)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)c1ccccc1F.
What is the InChIKey of 2-fluoro-N-[2-oxo-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethyl]benzamide?
The InChIKey is BXVHPCDVYSVWKZ-XNTDXEJSSA-N. The full InChI is InChI=1S/C21H22FN3O4S/c22-19-9-5-4-8-18(19)21(27)23-16-20(26)24-11-13-25(14-12-24)30(28,29)15-10-17-6-2-1-3-7-17/h1-10,15H,11-14,16H2,(H,23,27)/b15-10+.
What are the key properties of 2-fluoro-N-[2-oxo-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethyl]benzamide?
2-fluoro-N-[2-oxo-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethyl]benzamide has a molecular weight of 431.49 g/mol, XLogP of 1.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[2-oxo-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethyl]benzamide is sourced from PubChem (CID 6223925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).