(2R,3R)-1-[3-(dimethylamino)-4-methylphenyl]sulfonyl-2-methylpiperidine-3-carboxylic acid

C16H24N2O4S — CID 122105070

IUPAC(2R,3R)-1-[3-(dimethylamino)-4-methylphenyl]sulfonyl-2-methylpiperidine-3-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)O)[C@H]2C)cc1N(C)C
InChIInChI=1S/C16H24N2O4S/c1-11-7-8-13(10-15(11)17(3)4)23(21,22)18-9-5-6-14(12(18)2)16(19)20/h7-8,10,12,14H,5-6,9H2,1-4H3,(H,19,20)/t12-,14-/m1/s1
InChIKeyPPYCXZHOESCHBU-TZMCWYRMSA-N
MW340.45 g/mol
LogP1.93
Rot. Bonds4

About (2R,3R)-1-[3-(dimethylamino)-4-methylphenyl]sulfonyl-2-methylpiperidine-3-carboxylic acid

(2R,3R)-1-[3-(dimethylamino)-4-methylphenyl]sulfonyl-2-methylpiperidine-3-carboxylic acid (PubChem CID 122105070) has the molecular formula C16H24N2O4S and a molecular weight of 340.45 g/mol. Its IUPAC name is (2R,3R)-1-[3-(dimethylamino)-4-methylphenyl]sulfonyl-2-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-1-[3-(dimethylamino)-4-methylphenyl]sulfonyl-2-methylpiperidine-3-carboxylic acid
PubChem CID122105070
Molecular FormulaC16H24N2O4S
Molecular Weight340.45 g/mol
Exact Mass340.15
IUPAC Name(2R,3R)-1-[3-(dimethylamino)-4-methylphenyl]sulfonyl-2-methylpiperidine-3-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)O)[C@H]2C)cc1N(C)C
InChIInChI=1S/C16H24N2O4S/c1-11-7-8-13(10-15(11)17(3)4)23(21,22)18-9-5-6-14(12(18)2)16(19)20/h7-8,10,12,14H,5-6,9H2,1-4H3,(H,19,20)/t12-,14-/m1/s1
InChIKeyPPYCXZHOESCHBU-TZMCWYRMSA-N
XLogP1.93
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-methylsulfonylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 122105350
(2R,3R)-2-methyl-1-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]piperidine-3-carboxylic acid
CID 122104757
(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
1-[3-(dimethylamino)-4-methylphenyl]sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylic acid
CID 166293350
5-[2-(aminomethyl)piperidin-1-yl]sulfonyl-N,N,2-trimethylaniline;hydrochloride
CID 119969443
(2R,3R)-1-(4-cyano-3-fluorophenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid
CID 122104727
(2R,3R)-2-methyl-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylic acid
CID 122105471
5-[2-(1-aminoethyl)piperidin-1-yl]sulfonyl-N,N,2-trimethylaniline
CID 119965411
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2-methylpyrrolidine-3-carboxylic acid
CID 79370777
(2S,3S)-2-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpiperidine-3-carboxylic acid
CID 122105016

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-1-[3-(dimethylamino)-4-methylphenyl]sulfonyl-2-methylpiperidine-3-carboxylic acid?
The IUPAC name of (2R,3R)-1-[3-(dimethylamino)-4-methylphenyl]sulfonyl-2-methylpiperidine-3-carboxylic acid (CID 122105070) is (2R,3R)-1-[3-(dimethylamino)-4-methylphenyl]sulfonyl-2-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R)-1-[3-(dimethylamino)-4-methylphenyl]sulfonyl-2-methylpiperidine-3-carboxylic acid?
The canonical SMILES for (2R,3R)-1-[3-(dimethylamino)-4-methylphenyl]sulfonyl-2-methylpiperidine-3-carboxylic acid is Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)O)[C@H]2C)cc1N(C)C.
What is the InChIKey of (2R,3R)-1-[3-(dimethylamino)-4-methylphenyl]sulfonyl-2-methylpiperidine-3-carboxylic acid?
The InChIKey is PPYCXZHOESCHBU-TZMCWYRMSA-N. The full InChI is InChI=1S/C16H24N2O4S/c1-11-7-8-13(10-15(11)17(3)4)23(21,22)18-9-5-6-14(12(18)2)16(19)20/h7-8,10,12,14H,5-6,9H2,1-4H3,(H,19,20)/t12-,14-/m1/s1.
What are the key properties of (2R,3R)-1-[3-(dimethylamino)-4-methylphenyl]sulfonyl-2-methylpiperidine-3-carboxylic acid?
(2R,3R)-1-[3-(dimethylamino)-4-methylphenyl]sulfonyl-2-methylpiperidine-3-carboxylic acid has a molecular weight of 340.45 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-1-[3-(dimethylamino)-4-methylphenyl]sulfonyl-2-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122105070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).