(2R,3R)-2-methyl-1-(3-methylsulfonylphenyl)sulfonylpiperidine-3-carboxylic acid

C14H19NO6S2 — CID 122105350

IUPAC(2R,3R)-2-methyl-1-(3-methylsulfonylphenyl)sulfonylpiperidine-3-carboxylic acid
SMILESC[C@@H]1[C@H](C(=O)O)CCCN1S(=O)(=O)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C14H19NO6S2/c1-10-13(14(16)17)7-4-8-15(10)23(20,21)12-6-3-5-11(9-12)22(2,18)19/h3,5-6,9-10,13H,4,7-8H2,1-2H3,(H,16,17)/t10-,13-/m1/s1
InChIKeyOEPVTRWNKVMPIK-ZWNOBZJWSA-N
MW361.44 g/mol
LogP0.96
Rot. Bonds4

About (2R,3R)-2-methyl-1-(3-methylsulfonylphenyl)sulfonylpiperidine-3-carboxylic acid

(2R,3R)-2-methyl-1-(3-methylsulfonylphenyl)sulfonylpiperidine-3-carboxylic acid (PubChem CID 122105350) has the molecular formula C14H19NO6S2 and a molecular weight of 361.44 g/mol. Its IUPAC name is (2R,3R)-2-methyl-1-(3-methylsulfonylphenyl)sulfonylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-2-methyl-1-(3-methylsulfonylphenyl)sulfonylpiperidine-3-carboxylic acid
PubChem CID122105350
Molecular FormulaC14H19NO6S2
Molecular Weight361.44 g/mol
Exact Mass361.07
IUPAC Name(2R,3R)-2-methyl-1-(3-methylsulfonylphenyl)sulfonylpiperidine-3-carboxylic acid
SMILESC[C@@H]1[C@H](C(=O)O)CCCN1S(=O)(=O)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C14H19NO6S2/c1-10-13(14(16)17)7-4-8-15(10)23(20,21)12-6-3-5-11(9-12)22(2,18)19/h3,5-6,9-10,13H,4,7-8H2,1-2H3,(H,16,17)/t10-,13-/m1/s1
InChIKeyOEPVTRWNKVMPIK-ZWNOBZJWSA-N
XLogP0.96
TPSA108.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,3R)-1-[3-(dimethylamino)phenyl]sulfonyl-2-methylpiperidine-3-carboxylic acid
CID 122104913
(2R,3R)-2-methyl-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylic acid
CID 122105471
(2S,3S)-1-[3-(methoxymethyl)phenyl]sulfonyl-2-methylpiperidine-3-carboxylic acid
CID 122105060
(2S,3S)-2-methyl-1-(3-propanoylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 122105236
(2R,3R)-1-(2,6-dichlorophenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid
CID 122105446
(2R,3R)-1-[3-(dimethylamino)-4-methylphenyl]sulfonyl-2-methylpiperidine-3-carboxylic acid
CID 122105070
(2R,3R)-2-methyl-1-(4-nitrophenyl)sulfonylpiperidine-3-carboxylic acid
CID 122105454
(2R,3R)-1-(4-ethenylphenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid
CID 122104769
(2R,3R)-1-(4-cyano-3-fluorophenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid
CID 122104727
(2R,3R)-2-methyl-1-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]piperidine-3-carboxylic acid
CID 122104757
(2R,3R)-1-(2-aminophenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid
CID 122104966
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2-methylpyrrolidine-3-carboxylic acid
CID 79370777

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-methyl-1-(3-methylsulfonylphenyl)sulfonylpiperidine-3-carboxylic acid?
The IUPAC name of (2R,3R)-2-methyl-1-(3-methylsulfonylphenyl)sulfonylpiperidine-3-carboxylic acid (CID 122105350) is (2R,3R)-2-methyl-1-(3-methylsulfonylphenyl)sulfonylpiperidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R)-2-methyl-1-(3-methylsulfonylphenyl)sulfonylpiperidine-3-carboxylic acid?
The canonical SMILES for (2R,3R)-2-methyl-1-(3-methylsulfonylphenyl)sulfonylpiperidine-3-carboxylic acid is C[C@@H]1[C@H](C(=O)O)CCCN1S(=O)(=O)c1cccc(S(C)(=O)=O)c1.
What is the InChIKey of (2R,3R)-2-methyl-1-(3-methylsulfonylphenyl)sulfonylpiperidine-3-carboxylic acid?
The InChIKey is OEPVTRWNKVMPIK-ZWNOBZJWSA-N. The full InChI is InChI=1S/C14H19NO6S2/c1-10-13(14(16)17)7-4-8-15(10)23(20,21)12-6-3-5-11(9-12)22(2,18)19/h3,5-6,9-10,13H,4,7-8H2,1-2H3,(H,16,17)/t10-,13-/m1/s1.
What are the key properties of (2R,3R)-2-methyl-1-(3-methylsulfonylphenyl)sulfonylpiperidine-3-carboxylic acid?
(2R,3R)-2-methyl-1-(3-methylsulfonylphenyl)sulfonylpiperidine-3-carboxylic acid has a molecular weight of 361.44 g/mol, XLogP of 0.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-methyl-1-(3-methylsulfonylphenyl)sulfonylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122105350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).