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

C15H22N2O4S — CID 122104913

IUPAC(2R,3R)-1-[3-(dimethylamino)phenyl]sulfonyl-2-methylpiperidine-3-carboxylic acid
SMILESC[C@@H]1[C@H](C(=O)O)CCCN1S(=O)(=O)c1cccc(N(C)C)c1
InChIInChI=1S/C15H22N2O4S/c1-11-14(15(18)19)8-5-9-17(11)22(20,21)13-7-4-6-12(10-13)16(2)3/h4,6-7,10-11,14H,5,8-9H2,1-3H3,(H,18,19)/t11-,14-/m1/s1
InChIKeyJNSJINRUVRVYAO-BXUZGUMPSA-N
MW326.42 g/mol
LogP1.63
Rot. Bonds4

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

(2R,3R)-1-[3-(dimethylamino)phenyl]sulfonyl-2-methylpiperidine-3-carboxylic acid (PubChem CID 122104913) has the molecular formula C15H22N2O4S and a molecular weight of 326.42 g/mol. Its IUPAC name is (2R,3R)-1-[3-(dimethylamino)phenyl]sulfonyl-2-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-1-[3-(dimethylamino)phenyl]sulfonyl-2-methylpiperidine-3-carboxylic acid
PubChem CID122104913
Molecular FormulaC15H22N2O4S
Molecular Weight326.42 g/mol
Exact Mass326.13
IUPAC Name(2R,3R)-1-[3-(dimethylamino)phenyl]sulfonyl-2-methylpiperidine-3-carboxylic acid
SMILESC[C@@H]1[C@H](C(=O)O)CCCN1S(=O)(=O)c1cccc(N(C)C)c1
InChIInChI=1S/C15H22N2O4S/c1-11-14(15(18)19)8-5-9-17(11)22(20,21)13-7-4-6-12(10-13)16(2)3/h4,6-7,10-11,14H,5,8-9H2,1-3H3,(H,18,19)/t11-,14-/m1/s1
InChIKeyJNSJINRUVRVYAO-BXUZGUMPSA-N
XLogP1.63
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,3R)-2-methyl-1-(3-methylsulfonylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 122105350
(2R,3R)-1-[3-(dimethylamino)-4-methylphenyl]sulfonyl-2-methylpiperidine-3-carboxylic acid
CID 122105070
(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
1-[3-(dimethylamino)phenyl]sulfonylpiperidine-3-carboxylic acid
CID 120605790
7-[3-(dimethylamino)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072560
(2R,3R)-1-(2,6-dichlorophenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid
CID 122105446
(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

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-1-[3-(dimethylamino)phenyl]sulfonyl-2-methylpiperidine-3-carboxylic acid?
The IUPAC name of (2R,3R)-1-[3-(dimethylamino)phenyl]sulfonyl-2-methylpiperidine-3-carboxylic acid (CID 122104913) is (2R,3R)-1-[3-(dimethylamino)phenyl]sulfonyl-2-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R)-1-[3-(dimethylamino)phenyl]sulfonyl-2-methylpiperidine-3-carboxylic acid?
The canonical SMILES for (2R,3R)-1-[3-(dimethylamino)phenyl]sulfonyl-2-methylpiperidine-3-carboxylic acid is C[C@@H]1[C@H](C(=O)O)CCCN1S(=O)(=O)c1cccc(N(C)C)c1.
What is the InChIKey of (2R,3R)-1-[3-(dimethylamino)phenyl]sulfonyl-2-methylpiperidine-3-carboxylic acid?
The InChIKey is JNSJINRUVRVYAO-BXUZGUMPSA-N. The full InChI is InChI=1S/C15H22N2O4S/c1-11-14(15(18)19)8-5-9-17(11)22(20,21)13-7-4-6-12(10-13)16(2)3/h4,6-7,10-11,14H,5,8-9H2,1-3H3,(H,18,19)/t11-,14-/m1/s1.
What are the key properties of (2R,3R)-1-[3-(dimethylamino)phenyl]sulfonyl-2-methylpiperidine-3-carboxylic acid?
(2R,3R)-1-[3-(dimethylamino)phenyl]sulfonyl-2-methylpiperidine-3-carboxylic acid has a molecular weight of 326.42 g/mol, XLogP of 1.63, 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)phenyl]sulfonyl-2-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122104913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).