(2R,3R)-1-(2,6-dichlorophenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid

C13H15Cl2NO4S — CID 122105446

IUPAC(2R,3R)-1-(2,6-dichlorophenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid
SMILESC[C@@H]1[C@H](C(=O)O)CCCN1S(=O)(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C13H15Cl2NO4S/c1-8-9(13(17)18)4-3-7-16(8)21(19,20)12-10(14)5-2-6-11(12)15/h2,5-6,8-9H,3-4,7H2,1H3,(H,17,18)/t8-,9-/m1/s1
InChIKeyBVPBHDWCNAFTGI-RKDXNWHRSA-N
MW352.24 g/mol
LogP2.87
Rot. Bonds3

About (2R,3R)-1-(2,6-dichlorophenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid

(2R,3R)-1-(2,6-dichlorophenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid (PubChem CID 122105446) has the molecular formula C13H15Cl2NO4S and a molecular weight of 352.24 g/mol. Its IUPAC name is (2R,3R)-1-(2,6-dichlorophenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-1-(2,6-dichlorophenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid
PubChem CID122105446
Molecular FormulaC13H15Cl2NO4S
Molecular Weight352.24 g/mol
Exact Mass351.01
IUPAC Name(2R,3R)-1-(2,6-dichlorophenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid
SMILESC[C@@H]1[C@H](C(=O)O)CCCN1S(=O)(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C13H15Cl2NO4S/c1-8-9(13(17)18)4-3-7-16(8)21(19,20)12-10(14)5-2-6-11(12)15/h2,5-6,8-9H,3-4,7H2,1H3,(H,17,18)/t8-,9-/m1/s1
InChIKeyBVPBHDWCNAFTGI-RKDXNWHRSA-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)-2-methyl-1-(2,4,6-trichlorophenyl)sulfonylpiperidine-3-carboxylic acid
CID 122105357
(2R,3R)-1-(3-chlorothiophen-2-yl)sulfonyl-2-methylpiperidine-3-carboxylic acid
CID 122104720
(2R,3R)-1-(2,5-dichlorophenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid
CID 122105470
(2R,3R)-2-methyl-1-(3-methylsulfonylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 122105350
(2R,3R)-2-methyl-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylic acid
CID 122105471
(2R,3R)-1-(2-aminophenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid
CID 122104966
(2R,3R)-1-[3-(dimethylamino)phenyl]sulfonyl-2-methylpiperidine-3-carboxylic acid
CID 122104913
(2S,3S)-2-methyl-1-(2,4,6-trimethoxyphenyl)sulfonylpiperidine-3-carboxylic acid
CID 122104930
(2S,3S)-1-(2-methoxyphenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid
CID 122105449
(4aR,8aS)-1-(2,6-dichlorophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 11926516
(2S,3S)-1-(2-chloro-4-methoxycarbonylphenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid
CID 122105195
(2S,3S)-1-[3-(methoxymethyl)phenyl]sulfonyl-2-methylpiperidine-3-carboxylic acid
CID 122105060

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-1-(2,6-dichlorophenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid?
The IUPAC name of (2R,3R)-1-(2,6-dichlorophenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid (CID 122105446) is (2R,3R)-1-(2,6-dichlorophenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R)-1-(2,6-dichlorophenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid?
The canonical SMILES for (2R,3R)-1-(2,6-dichlorophenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid is C[C@@H]1[C@H](C(=O)O)CCCN1S(=O)(=O)c1c(Cl)cccc1Cl.
What is the InChIKey of (2R,3R)-1-(2,6-dichlorophenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid?
The InChIKey is BVPBHDWCNAFTGI-RKDXNWHRSA-N. The full InChI is InChI=1S/C13H15Cl2NO4S/c1-8-9(13(17)18)4-3-7-16(8)21(19,20)12-10(14)5-2-6-11(12)15/h2,5-6,8-9H,3-4,7H2,1H3,(H,17,18)/t8-,9-/m1/s1.
What are the key properties of (2R,3R)-1-(2,6-dichlorophenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid?
(2R,3R)-1-(2,6-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-(2,6-dichlorophenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122105446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).