(2R,3R)-1-[5-chloro-2-(difluoromethoxy)phenyl]sulfonyl-2-methylpiperidine-3-carboxylic acid

C14H16ClF2NO5S — CID 122104707

IUPAC(2R,3R)-1-[5-chloro-2-(difluoromethoxy)phenyl]sulfonyl-2-methylpiperidine-3-carboxylic acid
SMILESC[C@@H]1[C@H](C(=O)O)CCCN1S(=O)(=O)c1cc(Cl)ccc1OC(F)F
InChIInChI=1S/C14H16ClF2NO5S/c1-8-10(13(19)20)3-2-6-18(8)24(21,22)12-7-9(15)4-5-11(12)23-14(16)17/h4-5,7-8,10,14H,2-3,6H2,1H3,(H,19,20)/t8-,10-/m1/s1
InChIKeyFQJPZPFPNRVYLX-PSASIEDQSA-N
MW383.80 g/mol
LogP2.82
Rot. Bonds5

About (2R,3R)-1-[5-chloro-2-(difluoromethoxy)phenyl]sulfonyl-2-methylpiperidine-3-carboxylic acid

(2R,3R)-1-[5-chloro-2-(difluoromethoxy)phenyl]sulfonyl-2-methylpiperidine-3-carboxylic acid (PubChem CID 122104707) has the molecular formula C14H16ClF2NO5S and a molecular weight of 383.80 g/mol. Its IUPAC name is (2R,3R)-1-[5-chloro-2-(difluoromethoxy)phenyl]sulfonyl-2-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-1-[5-chloro-2-(difluoromethoxy)phenyl]sulfonyl-2-methylpiperidine-3-carboxylic acid
PubChem CID122104707
Molecular FormulaC14H16ClF2NO5S
Molecular Weight383.80 g/mol
Exact Mass383.04
IUPAC Name(2R,3R)-1-[5-chloro-2-(difluoromethoxy)phenyl]sulfonyl-2-methylpiperidine-3-carboxylic acid
SMILESC[C@@H]1[C@H](C(=O)O)CCCN1S(=O)(=O)c1cc(Cl)ccc1OC(F)F
InChIInChI=1S/C14H16ClF2NO5S/c1-8-10(13(19)20)3-2-6-18(8)24(21,22)12-7-9(15)4-5-11(12)23-14(16)17/h4-5,7-8,10,14H,2-3,6H2,1H3,(H,19,20)/t8-,10-/m1/s1
InChIKeyFQJPZPFPNRVYLX-PSASIEDQSA-N
XLogP2.82
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.80
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-[5-chloro-2-(difluoromethoxy)phenyl]sulfonylpyrrolidine-2-carboxylic acid
CID 122101498
(2R,3R)-1-(2,5-dichlorophenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid
CID 122105470
(2R,3R)-2-methyl-1-(2,4,6-trichlorophenyl)sulfonylpiperidine-3-carboxylic acid
CID 122105357
(2R,3R)-2-methyl-1-(2,4,5-trifluorophenyl)sulfonylpiperidine-3-carboxylic acid
CID 122105323
(2S,3S)-1-(5-acetamido-2-methoxyphenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid
CID 122105411
(2S,3S)-1-(2-methoxyphenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid
CID 122105449
1-(5-chloro-2-cyanophenyl)sulfonyl-2-methylpyrrolidine-3-carboxylic acid
CID 79371022
(2S,3S)-1-(2-chloro-4-methoxycarbonylphenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid
CID 122105195
1-(5-chloro-2-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 122068626
(2R)-1-(5-chloro-2-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 122069689
(2R,3R)-1-(2,6-dichlorophenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid
CID 122105446
(2R,3R)-1-(2-aminophenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid
CID 122104966

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-1-[5-chloro-2-(difluoromethoxy)phenyl]sulfonyl-2-methylpiperidine-3-carboxylic acid?
The IUPAC name of (2R,3R)-1-[5-chloro-2-(difluoromethoxy)phenyl]sulfonyl-2-methylpiperidine-3-carboxylic acid (CID 122104707) is (2R,3R)-1-[5-chloro-2-(difluoromethoxy)phenyl]sulfonyl-2-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R)-1-[5-chloro-2-(difluoromethoxy)phenyl]sulfonyl-2-methylpiperidine-3-carboxylic acid?
The canonical SMILES for (2R,3R)-1-[5-chloro-2-(difluoromethoxy)phenyl]sulfonyl-2-methylpiperidine-3-carboxylic acid is C[C@@H]1[C@H](C(=O)O)CCCN1S(=O)(=O)c1cc(Cl)ccc1OC(F)F.
What is the InChIKey of (2R,3R)-1-[5-chloro-2-(difluoromethoxy)phenyl]sulfonyl-2-methylpiperidine-3-carboxylic acid?
The InChIKey is FQJPZPFPNRVYLX-PSASIEDQSA-N. The full InChI is InChI=1S/C14H16ClF2NO5S/c1-8-10(13(19)20)3-2-6-18(8)24(21,22)12-7-9(15)4-5-11(12)23-14(16)17/h4-5,7-8,10,14H,2-3,6H2,1H3,(H,19,20)/t8-,10-/m1/s1.
What are the key properties of (2R,3R)-1-[5-chloro-2-(difluoromethoxy)phenyl]sulfonyl-2-methylpiperidine-3-carboxylic acid?
(2R,3R)-1-[5-chloro-2-(difluoromethoxy)phenyl]sulfonyl-2-methylpiperidine-3-carboxylic acid has a molecular weight of 383.80 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-1-[5-chloro-2-(difluoromethoxy)phenyl]sulfonyl-2-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122104707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).