(E)-3-[2-[4-[(3-fluorophenyl)methylsulfonyl]piperazin-1-yl]phenyl]-N-hydroxyprop-2-enamide

C20H22FN3O4S — CID 122513819

IUPAC(E)-3-[2-[4-[(3-fluorophenyl)methylsulfonyl]piperazin-1-yl]phenyl]-N-hydroxyprop-2-enamide
SMILESO=C(/C=C/c1ccccc1N1CCN(S(=O)(=O)Cc2cccc(F)c2)CC1)NO
InChIInChI=1S/C20H22FN3O4S/c21-18-6-3-4-16(14-18)15-29(27,28)24-12-10-23(11-13-24)19-7-2-1-5-17(19)8-9-20(25)22-26/h1-9,14,26H,10-13,15H2,(H,22,25)/b9-8+
InChIKeyHXXAMTAEWMCNCG-CMDGGOBGSA-N
MW419.48 g/mol
LogP2.00
Rot. Bonds6

About (E)-3-[2-[4-[(3-fluorophenyl)methylsulfonyl]piperazin-1-yl]phenyl]-N-hydroxyprop-2-enamide

(E)-3-[2-[4-[(3-fluorophenyl)methylsulfonyl]piperazin-1-yl]phenyl]-N-hydroxyprop-2-enamide (PubChem CID 122513819) has the molecular formula C20H22FN3O4S and a molecular weight of 419.48 g/mol. Its IUPAC name is (E)-3-[2-[4-[(3-fluorophenyl)methylsulfonyl]piperazin-1-yl]phenyl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-[4-[(3-fluorophenyl)methylsulfonyl]piperazin-1-yl]phenyl]-N-hydroxyprop-2-enamide
PubChem CID122513819
Molecular FormulaC20H22FN3O4S
Molecular Weight419.48 g/mol
Exact Mass419.13
IUPAC Name(E)-3-[2-[4-[(3-fluorophenyl)methylsulfonyl]piperazin-1-yl]phenyl]-N-hydroxyprop-2-enamide
SMILESO=C(/C=C/c1ccccc1N1CCN(S(=O)(=O)Cc2cccc(F)c2)CC1)NO
InChIInChI=1S/C20H22FN3O4S/c21-18-6-3-4-16(14-18)15-29(27,28)24-12-10-23(11-13-24)19-7-2-1-5-17(19)8-9-20(25)22-26/h1-9,14,26H,10-13,15H2,(H,22,25)/b9-8+
InChIKeyHXXAMTAEWMCNCG-CMDGGOBGSA-N
XLogP2.00
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[4-[(3-fluorophenyl)methylsulfonyl]piperazin-1-yl]phenyl]-N-hydroxyprop-2-enamide?
The IUPAC name of (E)-3-[2-[4-[(3-fluorophenyl)methylsulfonyl]piperazin-1-yl]phenyl]-N-hydroxyprop-2-enamide (CID 122513819) is (E)-3-[2-[4-[(3-fluorophenyl)methylsulfonyl]piperazin-1-yl]phenyl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for (E)-3-[2-[4-[(3-fluorophenyl)methylsulfonyl]piperazin-1-yl]phenyl]-N-hydroxyprop-2-enamide?
The canonical SMILES for (E)-3-[2-[4-[(3-fluorophenyl)methylsulfonyl]piperazin-1-yl]phenyl]-N-hydroxyprop-2-enamide is O=C(/C=C/c1ccccc1N1CCN(S(=O)(=O)Cc2cccc(F)c2)CC1)NO.
What is the InChIKey of (E)-3-[2-[4-[(3-fluorophenyl)methylsulfonyl]piperazin-1-yl]phenyl]-N-hydroxyprop-2-enamide?
The InChIKey is HXXAMTAEWMCNCG-CMDGGOBGSA-N. The full InChI is InChI=1S/C20H22FN3O4S/c21-18-6-3-4-16(14-18)15-29(27,28)24-12-10-23(11-13-24)19-7-2-1-5-17(19)8-9-20(25)22-26/h1-9,14,26H,10-13,15H2,(H,22,25)/b9-8+.
What are the key properties of (E)-3-[2-[4-[(3-fluorophenyl)methylsulfonyl]piperazin-1-yl]phenyl]-N-hydroxyprop-2-enamide?
(E)-3-[2-[4-[(3-fluorophenyl)methylsulfonyl]piperazin-1-yl]phenyl]-N-hydroxyprop-2-enamide has a molecular weight of 419.48 g/mol, XLogP of 2.00, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[4-[(3-fluorophenyl)methylsulfonyl]piperazin-1-yl]phenyl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 122513819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).