[[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]sulfonylamino] 3-hydroxy-3-methylpiperidine-2-carboxylate

C20H22ClFN2O6S — CID 89488584

IUPAC[[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]sulfonylamino] 3-hydroxy-3-methylpiperidine-2-carboxylate
SMILESCC1(O)CCCNC1C(=O)ONS(=O)(=O)c1ccc(OCc2ccc(F)cc2Cl)cc1
InChIInChI=1S/C20H22ClFN2O6S/c1-20(26)9-2-10-23-18(20)19(25)30-24-31(27,28)16-7-5-15(6-8-16)29-12-13-3-4-14(22)11-17(13)21/h3-8,11,18,23-24,26H,2,9-10,12H2,1H3
InChIKeyPIUABONSDRBMQH-UHFFFAOYSA-N
MW472.92 g/mol
LogP2.30
Rot. Bonds7

About [[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]sulfonylamino] 3-hydroxy-3-methylpiperidine-2-carboxylate

[[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]sulfonylamino] 3-hydroxy-3-methylpiperidine-2-carboxylate (PubChem CID 89488584) has the molecular formula C20H22ClFN2O6S and a molecular weight of 472.92 g/mol. Its IUPAC name is [[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]sulfonylamino] 3-hydroxy-3-methylpiperidine-2-carboxylate.

Molecular Properties

Compound Name[[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]sulfonylamino] 3-hydroxy-3-methylpiperidine-2-carboxylate
PubChem CID89488584
Molecular FormulaC20H22ClFN2O6S
Molecular Weight472.92 g/mol
Exact Mass472.09
IUPAC Name[[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]sulfonylamino] 3-hydroxy-3-methylpiperidine-2-carboxylate
SMILESCC1(O)CCCNC1C(=O)ONS(=O)(=O)c1ccc(OCc2ccc(F)cc2Cl)cc1
InChIInChI=1S/C20H22ClFN2O6S/c1-20(26)9-2-10-23-18(20)19(25)30-24-31(27,28)16-7-5-15(6-8-16)29-12-13-3-4-14(22)11-17(13)21/h3-8,11,18,23-24,26H,2,9-10,12H2,1H3
InChIKeyPIUABONSDRBMQH-UHFFFAOYSA-N
XLogP2.30
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.92
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3R)-1-[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]sulfonyl-N,3-dihydroxy-3-methylpiperidine-2-carboxamide
CID 11655819
N-[[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]sulfonylamino]-N,6-dihydroxy-6-methyloxane-3-carboxamide
CID 54063565
N-[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]-4-methylbenzenesulfonamide
CID 141122633
2-chloro-4-fluoro-1-[(4-methoxyphenoxy)methyl]benzene
CID 112788881
1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]sulfonyl-3-hydroxy-3-methylpiperidine-2-carboxylic acid
CID 22182473
(2R,3S)-1-[4-[(4-fluoro-2-methylphenyl)methoxy]phenyl]sulfonyl-N,3-dihydroxy-3-methylpiperidine-2-carboxamide
CID 10182521
(3S,5R)-N-[[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methyl]-3,5-dimethyladamantan-1-amine
CID 51989061
N-[(2-chloro-4-fluorophenyl)methyl]-4-methoxybenzenesulfonamide
CID 3829600
2-chloro-1-[(4-ethylphenoxy)methyl]-4-fluorobenzene
CID 60627358
N-[[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]sulfonylamino]-N-hydroxy-5-phenyloxolane-3-carboxamide
CID 54115933
N-[(Z)-[3-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-fluorobenzenesulfonamide
CID 22780577
(2R)-1-[[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methylamino]propan-2-ol
CID 51996850

Frequently Asked Questions

What is the IUPAC name of [[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]sulfonylamino] 3-hydroxy-3-methylpiperidine-2-carboxylate?
The IUPAC name of [[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]sulfonylamino] 3-hydroxy-3-methylpiperidine-2-carboxylate (CID 89488584) is [[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]sulfonylamino] 3-hydroxy-3-methylpiperidine-2-carboxylate.
What is the SMILES notation for [[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]sulfonylamino] 3-hydroxy-3-methylpiperidine-2-carboxylate?
The canonical SMILES for [[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]sulfonylamino] 3-hydroxy-3-methylpiperidine-2-carboxylate is CC1(O)CCCNC1C(=O)ONS(=O)(=O)c1ccc(OCc2ccc(F)cc2Cl)cc1.
What is the InChIKey of [[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]sulfonylamino] 3-hydroxy-3-methylpiperidine-2-carboxylate?
The InChIKey is PIUABONSDRBMQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFN2O6S/c1-20(26)9-2-10-23-18(20)19(25)30-24-31(27,28)16-7-5-15(6-8-16)29-12-13-3-4-14(22)11-17(13)21/h3-8,11,18,23-24,26H,2,9-10,12H2,1H3.
What are the key properties of [[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]sulfonylamino] 3-hydroxy-3-methylpiperidine-2-carboxylate?
[[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]sulfonylamino] 3-hydroxy-3-methylpiperidine-2-carboxylate has a molecular weight of 472.92 g/mol, XLogP of 2.30, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]sulfonylamino] 3-hydroxy-3-methylpiperidine-2-carboxylate is sourced from PubChem (CID 89488584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).