(2R,3R)-1-[4-[(6-chloro-6-fluorocyclohexa-2,4-dien-1-yl)methoxy]phenyl]sulfonyl-N,3-dihydroxy-3-methylpiperidine-2-carboxamide

C20H24ClFN2O6S — CID 150974734

IUPAC(2R,3R)-1-[4-[(6-chloro-6-fluorocyclohexa-2,4-dien-1-yl)methoxy]phenyl]sulfonyl-N,3-dihydroxy-3-methylpiperidine-2-carboxamide
SMILESC[C@@]1(O)CCCN(S(=O)(=O)c2ccc(OCC3C=CC=CC3(F)Cl)cc2)[C@H]1C(=O)NO
InChIInChI=1S/C20H24ClFN2O6S/c1-19(26)10-4-12-24(17(19)18(25)23-27)31(28,29)16-8-6-15(7-9-16)30-13-14-5-2-3-11-20(14,21)22/h2-3,5-9,11,14,17,26-27H,4,10,12-13H2,1H3,(H,23,25)/t14?,17-,19+,20?/m0/s1
InChIKeyLOVYQHFMJVFCQL-LVGNYBRPSA-N
MW474.94 g/mol
LogP2.12
Rot. Bonds6

About (2R,3R)-1-[4-[(6-chloro-6-fluorocyclohexa-2,4-dien-1-yl)methoxy]phenyl]sulfonyl-N,3-dihydroxy-3-methylpiperidine-2-carboxamide

(2R,3R)-1-[4-[(6-chloro-6-fluorocyclohexa-2,4-dien-1-yl)methoxy]phenyl]sulfonyl-N,3-dihydroxy-3-methylpiperidine-2-carboxamide (PubChem CID 150974734) has the molecular formula C20H24ClFN2O6S and a molecular weight of 474.94 g/mol. Its IUPAC name is (2R,3R)-1-[4-[(6-chloro-6-fluorocyclohexa-2,4-dien-1-yl)methoxy]phenyl]sulfonyl-N,3-dihydroxy-3-methylpiperidine-2-carboxamide.

Molecular Properties

Compound Name(2R,3R)-1-[4-[(6-chloro-6-fluorocyclohexa-2,4-dien-1-yl)methoxy]phenyl]sulfonyl-N,3-dihydroxy-3-methylpiperidine-2-carboxamide
PubChem CID150974734
Molecular FormulaC20H24ClFN2O6S
Molecular Weight474.94 g/mol
Exact Mass474.10
IUPAC Name(2R,3R)-1-[4-[(6-chloro-6-fluorocyclohexa-2,4-dien-1-yl)methoxy]phenyl]sulfonyl-N,3-dihydroxy-3-methylpiperidine-2-carboxamide
SMILESC[C@@]1(O)CCCN(S(=O)(=O)c2ccc(OCC3C=CC=CC3(F)Cl)cc2)[C@H]1C(=O)NO
InChIInChI=1S/C20H24ClFN2O6S/c1-19(26)10-4-12-24(17(19)18(25)23-27)31(28,29)16-8-6-15(7-9-16)30-13-14-5-2-3-11-20(14,21)22/h2-3,5-9,11,14,17,26-27H,4,10,12-13H2,1H3,(H,23,25)/t14?,17-,19+,20?/m0/s1
InChIKeyLOVYQHFMJVFCQL-LVGNYBRPSA-N
XLogP2.12
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.94
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'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
(2R,3S)-1-[4-[(4-fluoro-2-methylphenyl)methoxy]phenyl]sulfonyl-N,3-dihydroxy-3-methylpiperidine-2-carboxamide
CID 10182521
1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]sulfonyl-3-hydroxy-3-methylpiperidine-2-carboxylic acid
CID 22182473
(4S)-N-hydroxy-3-(4-methoxyphenyl)sulfonyl-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
CID 15296581
2-(bromomethyl)-3-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-ol
CID 14222501
(3S)-4-(4-butoxyphenyl)sulfonyl-N-hydroxy-2,2-dimethyl-1,1-dioxo-1,4-thiazepane-3-carboxamide;(3S)-4-(4-butoxyphenyl)sulfonyl-N-hydroxy-2,2-dimethyl-1,4-thiazepane-3-carboxamide
CID 159431861
(6S)-N-hydroxy-7-(4-methoxyphenyl)sulfonyl-5,5-dimethyl-1,4,7-oxathiazonane-6-carboxamide
CID 10716217
2-[4-(2-cyano-3,3-dimethylpiperidin-1-yl)sulfonylphenoxy]acetic acid
CID 154805285
(3S)-4-[4-(4-bromophenoxy)phenyl]sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide
CID 18659898
(2R,5R)-1-[4-[(5-chloro-2-fluorophenyl)methoxy]phenyl]sulfonyl-N,5-dihydroxy-3,3-dimethylpiperidine-2-carboxamide
CID 58619815
1-benzoyl-N-hydroxy-3-(4-methoxyphenyl)sulfonyl-1,3-diazinane-2-carboxamide
CID 18414045
4-[4-[3-(hydroxycarbamoyl)-2,2-dimethylthiomorpholin-4-yl]sulfonylphenoxy]but-2-ynyl-methylcarbamic acid
CID 87600462

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-1-[4-[(6-chloro-6-fluorocyclohexa-2,4-dien-1-yl)methoxy]phenyl]sulfonyl-N,3-dihydroxy-3-methylpiperidine-2-carboxamide?
The IUPAC name of (2R,3R)-1-[4-[(6-chloro-6-fluorocyclohexa-2,4-dien-1-yl)methoxy]phenyl]sulfonyl-N,3-dihydroxy-3-methylpiperidine-2-carboxamide (CID 150974734) is (2R,3R)-1-[4-[(6-chloro-6-fluorocyclohexa-2,4-dien-1-yl)methoxy]phenyl]sulfonyl-N,3-dihydroxy-3-methylpiperidine-2-carboxamide.
What is the SMILES notation for (2R,3R)-1-[4-[(6-chloro-6-fluorocyclohexa-2,4-dien-1-yl)methoxy]phenyl]sulfonyl-N,3-dihydroxy-3-methylpiperidine-2-carboxamide?
The canonical SMILES for (2R,3R)-1-[4-[(6-chloro-6-fluorocyclohexa-2,4-dien-1-yl)methoxy]phenyl]sulfonyl-N,3-dihydroxy-3-methylpiperidine-2-carboxamide is C[C@@]1(O)CCCN(S(=O)(=O)c2ccc(OCC3C=CC=CC3(F)Cl)cc2)[C@H]1C(=O)NO.
What is the InChIKey of (2R,3R)-1-[4-[(6-chloro-6-fluorocyclohexa-2,4-dien-1-yl)methoxy]phenyl]sulfonyl-N,3-dihydroxy-3-methylpiperidine-2-carboxamide?
The InChIKey is LOVYQHFMJVFCQL-LVGNYBRPSA-N. The full InChI is InChI=1S/C20H24ClFN2O6S/c1-19(26)10-4-12-24(17(19)18(25)23-27)31(28,29)16-8-6-15(7-9-16)30-13-14-5-2-3-11-20(14,21)22/h2-3,5-9,11,14,17,26-27H,4,10,12-13H2,1H3,(H,23,25)/t14?,17-,19+,20?/m0/s1.
What are the key properties of (2R,3R)-1-[4-[(6-chloro-6-fluorocyclohexa-2,4-dien-1-yl)methoxy]phenyl]sulfonyl-N,3-dihydroxy-3-methylpiperidine-2-carboxamide?
(2R,3R)-1-[4-[(6-chloro-6-fluorocyclohexa-2,4-dien-1-yl)methoxy]phenyl]sulfonyl-N,3-dihydroxy-3-methylpiperidine-2-carboxamide has a molecular weight of 474.94 g/mol, XLogP of 2.12, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-1-[4-[(6-chloro-6-fluorocyclohexa-2,4-dien-1-yl)methoxy]phenyl]sulfonyl-N,3-dihydroxy-3-methylpiperidine-2-carboxamide is sourced from PubChem (CID 150974734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).