(E)-3-[2-[4-[(4-chloro-2-fluorophenyl)methylsulfonylamino]piperidin-1-yl]phenyl]-N-hydroxyprop-2-enamide

C21H23ClFN3O4S — CID 122514160

IUPAC(E)-3-[2-[4-[(4-chloro-2-fluorophenyl)methylsulfonylamino]piperidin-1-yl]phenyl]-N-hydroxyprop-2-enamide
SMILESO=C(/C=C/c1ccccc1N1CCC(NS(=O)(=O)Cc2ccc(Cl)cc2F)CC1)NO
InChIInChI=1S/C21H23ClFN3O4S/c22-17-7-5-16(19(23)13-17)14-31(29,30)25-18-9-11-26(12-10-18)20-4-2-1-3-15(20)6-8-21(27)24-28/h1-8,13,18,25,28H,9-12,14H2,(H,24,27)/b8-6+
InChIKeyKRAQTRBEARKTDE-SOFGYWHQSA-N
MW467.95 g/mol
LogP3.09
Rot. Bonds7

About (E)-3-[2-[4-[(4-chloro-2-fluorophenyl)methylsulfonylamino]piperidin-1-yl]phenyl]-N-hydroxyprop-2-enamide

(E)-3-[2-[4-[(4-chloro-2-fluorophenyl)methylsulfonylamino]piperidin-1-yl]phenyl]-N-hydroxyprop-2-enamide (PubChem CID 122514160) has the molecular formula C21H23ClFN3O4S and a molecular weight of 467.95 g/mol. Its IUPAC name is (E)-3-[2-[4-[(4-chloro-2-fluorophenyl)methylsulfonylamino]piperidin-1-yl]phenyl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-[4-[(4-chloro-2-fluorophenyl)methylsulfonylamino]piperidin-1-yl]phenyl]-N-hydroxyprop-2-enamide
PubChem CID122514160
Molecular FormulaC21H23ClFN3O4S
Molecular Weight467.95 g/mol
Exact Mass467.11
IUPAC Name(E)-3-[2-[4-[(4-chloro-2-fluorophenyl)methylsulfonylamino]piperidin-1-yl]phenyl]-N-hydroxyprop-2-enamide
SMILESO=C(/C=C/c1ccccc1N1CCC(NS(=O)(=O)Cc2ccc(Cl)cc2F)CC1)NO
InChIInChI=1S/C21H23ClFN3O4S/c22-17-7-5-16(19(23)13-17)14-31(29,30)25-18-9-11-26(12-10-18)20-4-2-1-3-15(20)6-8-21(27)24-28/h1-8,13,18,25,28H,9-12,14H2,(H,24,27)/b8-6+
InChIKeyKRAQTRBEARKTDE-SOFGYWHQSA-N
XLogP3.09
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.95
LogP ≤ 53.09
H-Bond Donors ≤ 53
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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Related Compounds

(E)-3-[2-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]phenyl]-N-hydroxyprop-2-enamide
CID 122513951
(E)-3-[2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]-N-hydroxyprop-2-enamide
CID 122514118
(E)-3-[2-(4-formylpiperazin-1-yl)phenyl]-N-hydroxyprop-2-enamide
CID 166920810
(E)-N-hydroxy-3-[2-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]piperidin-1-yl]phenyl]prop-2-enamide
CID 122513871
(E)-N-hydroxy-3-[2-[4-(4,4,4-trifluorobutanoyl)piperidin-1-yl]phenyl]prop-2-enamide
CID 139382216
(E)-N-hydroxy-3-[2-[4-[[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methylamino]piperidin-1-yl]phenyl]prop-2-enamide
CID 166920830
(E)-3-[2-[4-[2-(4-chlorophenyl)propanoyl]piperazin-1-yl]phenyl]-N-hydroxyprop-2-enamide
CID 122513920
tert-butyl 4-[(2-fluorophenyl)methylsulfonylamino]piperidine-1-carboxylate
CID 71629905
(E)-N-hydroxy-3-[2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]phenyl]prop-2-enamide
CID 122514187
(E)-3-[2-[4-(5-chlorothiophen-2-yl)sulfanylpiperazin-1-yl]phenyl]-N-hydroxyprop-2-enamide
CID 145156878
(E)-3-[2-[4-[2-(4-fluorophenyl)sulfanylacetyl]piperazin-1-yl]phenyl]-N-hydroxyprop-2-enamide
CID 122514032
tert-butyl 3-[(2-fluorophenyl)methylsulfonylamino]pyrrolidine-1-carboxylate
CID 71629714

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[4-[(4-chloro-2-fluorophenyl)methylsulfonylamino]piperidin-1-yl]phenyl]-N-hydroxyprop-2-enamide?
The IUPAC name of (E)-3-[2-[4-[(4-chloro-2-fluorophenyl)methylsulfonylamino]piperidin-1-yl]phenyl]-N-hydroxyprop-2-enamide (CID 122514160) is (E)-3-[2-[4-[(4-chloro-2-fluorophenyl)methylsulfonylamino]piperidin-1-yl]phenyl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for (E)-3-[2-[4-[(4-chloro-2-fluorophenyl)methylsulfonylamino]piperidin-1-yl]phenyl]-N-hydroxyprop-2-enamide?
The canonical SMILES for (E)-3-[2-[4-[(4-chloro-2-fluorophenyl)methylsulfonylamino]piperidin-1-yl]phenyl]-N-hydroxyprop-2-enamide is O=C(/C=C/c1ccccc1N1CCC(NS(=O)(=O)Cc2ccc(Cl)cc2F)CC1)NO.
What is the InChIKey of (E)-3-[2-[4-[(4-chloro-2-fluorophenyl)methylsulfonylamino]piperidin-1-yl]phenyl]-N-hydroxyprop-2-enamide?
The InChIKey is KRAQTRBEARKTDE-SOFGYWHQSA-N. The full InChI is InChI=1S/C21H23ClFN3O4S/c22-17-7-5-16(19(23)13-17)14-31(29,30)25-18-9-11-26(12-10-18)20-4-2-1-3-15(20)6-8-21(27)24-28/h1-8,13,18,25,28H,9-12,14H2,(H,24,27)/b8-6+.
What are the key properties of (E)-3-[2-[4-[(4-chloro-2-fluorophenyl)methylsulfonylamino]piperidin-1-yl]phenyl]-N-hydroxyprop-2-enamide?
(E)-3-[2-[4-[(4-chloro-2-fluorophenyl)methylsulfonylamino]piperidin-1-yl]phenyl]-N-hydroxyprop-2-enamide has a molecular weight of 467.95 g/mol, XLogP of 3.09, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[4-[(4-chloro-2-fluorophenyl)methylsulfonylamino]piperidin-1-yl]phenyl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 122514160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).