1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]sulfonyl-3-hydroxy-3-methylpiperidine-2-carboxylic acid

C20H21Cl2NO6S — CID 22182473

IUPAC1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]sulfonyl-3-hydroxy-3-methylpiperidine-2-carboxylic acid
SMILESCC1(O)CCCN(S(=O)(=O)c2ccc(OCc3ccc(Cl)cc3Cl)cc2)C1C(=O)O
InChIInChI=1S/C20H21Cl2NO6S/c1-20(26)9-2-10-23(18(20)19(24)25)30(27,28)16-7-5-15(6-8-16)29-12-13-3-4-14(21)11-17(13)22/h3-8,11,18,26H,2,9-10,12H2,1H3,(H,24,25)
InChIKeyIZXZLVVONYOMNU-UHFFFAOYSA-N
MW474.36 g/mol
LogP3.56
Rot. Bonds6

About 1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]sulfonyl-3-hydroxy-3-methylpiperidine-2-carboxylic acid

1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]sulfonyl-3-hydroxy-3-methylpiperidine-2-carboxylic acid (PubChem CID 22182473) has the molecular formula C20H21Cl2NO6S and a molecular weight of 474.36 g/mol. Its IUPAC name is 1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]sulfonyl-3-hydroxy-3-methylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]sulfonyl-3-hydroxy-3-methylpiperidine-2-carboxylic acid
PubChem CID22182473
Molecular FormulaC20H21Cl2NO6S
Molecular Weight474.36 g/mol
Exact Mass473.05
IUPAC Name1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]sulfonyl-3-hydroxy-3-methylpiperidine-2-carboxylic acid
SMILESCC1(O)CCCN(S(=O)(=O)c2ccc(OCc3ccc(Cl)cc3Cl)cc2)C1C(=O)O
InChIInChI=1S/C20H21Cl2NO6S/c1-20(26)9-2-10-23(18(20)19(24)25)30(27,28)16-7-5-15(6-8-16)29-12-13-3-4-14(21)11-17(13)22/h3-8,11,18,26H,2,9-10,12H2,1H3,(H,24,25)
InChIKeyIZXZLVVONYOMNU-UHFFFAOYSA-N
XLogP3.56
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.36
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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
(3aR,4R)-5-[4-[(2,4-dichlorophenyl)methoxy]phenyl]sulfonyl-3a-methyl-3-oxo-2-phenyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-4-carboxylic acid
CID 139996731
(2R,3S)-1-[4-[(4-fluoro-2-methylphenyl)methoxy]phenyl]sulfonyl-N,3-dihydroxy-3-methylpiperidine-2-carboxamide
CID 10182521
(2R,5R)-1-[4-[(5-chloro-2-fluorophenyl)methoxy]phenyl]sulfonyl-N,5-dihydroxy-3,3-dimethylpiperidine-2-carboxamide
CID 58619815
(3S)-4-[4-[(2,6-dimethyl-4-pyridinyl)methoxy]phenyl]sulfonyl-2,2-dimethylthiomorpholine-3-carboxylic acid
CID 59060038
(4-chlorophenyl)-[4-[(2,4-dichlorophenyl)methoxy]phenyl]methanone
CID 3914147
(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
5-[4-[(2,4-dichlorophenyl)methoxy]phenyl]sulfonyl-N-hydroxy-3-oxo-2-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-4-carboxamide
CID 10483520
cis-(1S,3S)-1-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid
CID 59692480
4-[4-[(2,4-dichlorophenyl)methoxy]phenyl]sulfonyl-N,N-dihydroxy-2,2-dimethyloxane-3-carboxamide
CID 91118350
1-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]sulfonylamino]-N-hydroxy-2-phenylcyclopropane-1-carboxamide
CID 11785461
1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 3514336

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]sulfonyl-3-hydroxy-3-methylpiperidine-2-carboxylic acid?
The IUPAC name of 1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]sulfonyl-3-hydroxy-3-methylpiperidine-2-carboxylic acid (CID 22182473) is 1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]sulfonyl-3-hydroxy-3-methylpiperidine-2-carboxylic acid.
What is the SMILES notation for 1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]sulfonyl-3-hydroxy-3-methylpiperidine-2-carboxylic acid?
The canonical SMILES for 1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]sulfonyl-3-hydroxy-3-methylpiperidine-2-carboxylic acid is CC1(O)CCCN(S(=O)(=O)c2ccc(OCc3ccc(Cl)cc3Cl)cc2)C1C(=O)O.
What is the InChIKey of 1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]sulfonyl-3-hydroxy-3-methylpiperidine-2-carboxylic acid?
The InChIKey is IZXZLVVONYOMNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2NO6S/c1-20(26)9-2-10-23(18(20)19(24)25)30(27,28)16-7-5-15(6-8-16)29-12-13-3-4-14(21)11-17(13)22/h3-8,11,18,26H,2,9-10,12H2,1H3,(H,24,25).
What are the key properties of 1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]sulfonyl-3-hydroxy-3-methylpiperidine-2-carboxylic acid?
1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]sulfonyl-3-hydroxy-3-methylpiperidine-2-carboxylic acid has a molecular weight of 474.36 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]sulfonyl-3-hydroxy-3-methylpiperidine-2-carboxylic acid is sourced from PubChem (CID 22182473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).