(2R,3R)-2-methyl-1-(2,4,6-trichlorophenyl)sulfonylpiperidine-3-carboxylic acid

C13H14Cl3NO4S — CID 122105357

IUPAC(2R,3R)-2-methyl-1-(2,4,6-trichlorophenyl)sulfonylpiperidine-3-carboxylic acid
SMILESC[C@@H]1[C@H](C(=O)O)CCCN1S(=O)(=O)c1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C13H14Cl3NO4S/c1-7-9(13(18)19)3-2-4-17(7)22(20,21)12-10(15)5-8(14)6-11(12)16/h5-7,9H,2-4H2,1H3,(H,18,19)/t7-,9-/m1/s1
InChIKeyFMXWURFTBFCHJE-VXNVDRBHSA-N
MW386.68 g/mol
LogP3.52
Rot. Bonds3

About (2R,3R)-2-methyl-1-(2,4,6-trichlorophenyl)sulfonylpiperidine-3-carboxylic acid

(2R,3R)-2-methyl-1-(2,4,6-trichlorophenyl)sulfonylpiperidine-3-carboxylic acid (PubChem CID 122105357) has the molecular formula C13H14Cl3NO4S and a molecular weight of 386.68 g/mol. Its IUPAC name is (2R,3R)-2-methyl-1-(2,4,6-trichlorophenyl)sulfonylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-2-methyl-1-(2,4,6-trichlorophenyl)sulfonylpiperidine-3-carboxylic acid
PubChem CID122105357
Molecular FormulaC13H14Cl3NO4S
Molecular Weight386.68 g/mol
Exact Mass384.97
IUPAC Name(2R,3R)-2-methyl-1-(2,4,6-trichlorophenyl)sulfonylpiperidine-3-carboxylic acid
SMILESC[C@@H]1[C@H](C(=O)O)CCCN1S(=O)(=O)c1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C13H14Cl3NO4S/c1-7-9(13(18)19)3-2-4-17(7)22(20,21)12-10(15)5-8(14)6-11(12)16/h5-7,9H,2-4H2,1H3,(H,18,19)/t7-,9-/m1/s1
InChIKeyFMXWURFTBFCHJE-VXNVDRBHSA-N
XLogP3.52
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.68
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,3R)-1-(2,6-dichlorophenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid
CID 122105446
1-(2,4,6-trichlorophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 43361188
(2R,3R)-1-(2,5-dichlorophenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid
CID 122105470
2-methyl-1-(2,4,6-trichlorophenyl)sulfonylpyrrolidine
CID 58733463
(2R,3R)-1-(3-chlorothiophen-2-yl)sulfonyl-2-methylpiperidine-3-carboxylic acid
CID 122104720
(2S,3S)-2-methyl-1-(2,4,6-trimethoxyphenyl)sulfonylpiperidine-3-carboxylic acid
CID 122104930
(2R,3R)-1-[5-chloro-2-(difluoromethoxy)phenyl]sulfonyl-2-methylpiperidine-3-carboxylic acid
CID 122104707
(2R,3R)-2-methyl-1-(2,4,5-trifluorophenyl)sulfonylpiperidine-3-carboxylic acid
CID 122105323
(2S,3S)-1-(2-chloro-4-methoxycarbonylphenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid
CID 122105195
2,3-dimethyl-1-(2,4,6-trichlorophenyl)sulfonylpiperazine
CID 120725706
(2R,3R)-2-methyl-1-(3-methylsulfonylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 122105350
(2R,3R)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-2-methylpiperidine-3-carboxylic acid
CID 122105053

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-methyl-1-(2,4,6-trichlorophenyl)sulfonylpiperidine-3-carboxylic acid?
The IUPAC name of (2R,3R)-2-methyl-1-(2,4,6-trichlorophenyl)sulfonylpiperidine-3-carboxylic acid (CID 122105357) is (2R,3R)-2-methyl-1-(2,4,6-trichlorophenyl)sulfonylpiperidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R)-2-methyl-1-(2,4,6-trichlorophenyl)sulfonylpiperidine-3-carboxylic acid?
The canonical SMILES for (2R,3R)-2-methyl-1-(2,4,6-trichlorophenyl)sulfonylpiperidine-3-carboxylic acid is C[C@@H]1[C@H](C(=O)O)CCCN1S(=O)(=O)c1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of (2R,3R)-2-methyl-1-(2,4,6-trichlorophenyl)sulfonylpiperidine-3-carboxylic acid?
The InChIKey is FMXWURFTBFCHJE-VXNVDRBHSA-N. The full InChI is InChI=1S/C13H14Cl3NO4S/c1-7-9(13(18)19)3-2-4-17(7)22(20,21)12-10(15)5-8(14)6-11(12)16/h5-7,9H,2-4H2,1H3,(H,18,19)/t7-,9-/m1/s1.
What are the key properties of (2R,3R)-2-methyl-1-(2,4,6-trichlorophenyl)sulfonylpiperidine-3-carboxylic acid?
(2R,3R)-2-methyl-1-(2,4,6-trichlorophenyl)sulfonylpiperidine-3-carboxylic acid has a molecular weight of 386.68 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-methyl-1-(2,4,6-trichlorophenyl)sulfonylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122105357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).