(2R,3R)-1-(2,5-dichlorophenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid

C13H15Cl2NO4S — CID 122105470

IUPAC(2R,3R)-1-(2,5-dichlorophenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid
SMILESC[C@@H]1[C@H](C(=O)O)CCCN1S(=O)(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C13H15Cl2NO4S/c1-8-10(13(17)18)3-2-6-16(8)21(19,20)12-7-9(14)4-5-11(12)15/h4-5,7-8,10H,2-3,6H2,1H3,(H,17,18)/t8-,10-/m1/s1
InChIKeyFKYQYMYMZQICFC-PSASIEDQSA-N
MW352.24 g/mol
LogP2.87
Rot. Bonds3

About (2R,3R)-1-(2,5-dichlorophenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid

(2R,3R)-1-(2,5-dichlorophenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid (PubChem CID 122105470) has the molecular formula C13H15Cl2NO4S and a molecular weight of 352.24 g/mol. Its IUPAC name is (2R,3R)-1-(2,5-dichlorophenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-1-(2,5-dichlorophenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid
PubChem CID122105470
Molecular FormulaC13H15Cl2NO4S
Molecular Weight352.24 g/mol
Exact Mass351.01
IUPAC Name(2R,3R)-1-(2,5-dichlorophenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid
SMILESC[C@@H]1[C@H](C(=O)O)CCCN1S(=O)(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C13H15Cl2NO4S/c1-8-10(13(17)18)3-2-6-16(8)21(19,20)12-7-9(14)4-5-11(12)15/h4-5,7-8,10H,2-3,6H2,1H3,(H,17,18)/t8-,10-/m1/s1
InChIKeyFKYQYMYMZQICFC-PSASIEDQSA-N
XLogP2.87
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.24
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,3R)-1-[5-chloro-2-(difluoromethoxy)phenyl]sulfonyl-2-methylpiperidine-3-carboxylic acid
CID 122104707
(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
(2R,3R)-1-(2,6-dichlorophenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid
CID 122105446
2-[1-(2,5-dichlorophenyl)sulfonylpyrrolidin-2-yl]acetic acid
CID 61372074
1-(2-chloro-5-cyanophenyl)sulfonyl-2-methylpyrrolidine-3-carboxylic acid
CID 80696515
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
(2R,3R)-1-(3-chlorothiophen-2-yl)sulfonyl-2-methylpiperidine-3-carboxylic acid
CID 122104720
4-chloro-3-(2-methylpyrrolidin-1-yl)sulfonylbenzoic acid
CID 54898052
(2R,3R)-1-(2-aminophenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid
CID 122104966
1-(5-chloro-2-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 122068626

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-1-(2,5-dichlorophenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid?
The IUPAC name of (2R,3R)-1-(2,5-dichlorophenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid (CID 122105470) is (2R,3R)-1-(2,5-dichlorophenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R)-1-(2,5-dichlorophenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid?
The canonical SMILES for (2R,3R)-1-(2,5-dichlorophenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid is C[C@@H]1[C@H](C(=O)O)CCCN1S(=O)(=O)c1cc(Cl)ccc1Cl.
What is the InChIKey of (2R,3R)-1-(2,5-dichlorophenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid?
The InChIKey is FKYQYMYMZQICFC-PSASIEDQSA-N. The full InChI is InChI=1S/C13H15Cl2NO4S/c1-8-10(13(17)18)3-2-6-16(8)21(19,20)12-7-9(14)4-5-11(12)15/h4-5,7-8,10H,2-3,6H2,1H3,(H,17,18)/t8-,10-/m1/s1.
What are the key properties of (2R,3R)-1-(2,5-dichlorophenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid?
(2R,3R)-1-(2,5-dichlorophenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid has a molecular weight of 352.24 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-1-(2,5-dichlorophenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122105470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).