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

C13H18N2O4S — CID 122104966

IUPAC(2R,3R)-1-(2-aminophenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid
SMILESC[C@@H]1[C@H](C(=O)O)CCCN1S(=O)(=O)c1ccccc1N
InChIInChI=1S/C13H18N2O4S/c1-9-10(13(16)17)5-4-8-15(9)20(18,19)12-7-3-2-6-11(12)14/h2-3,6-7,9-10H,4-5,8,14H2,1H3,(H,16,17)/t9-,10-/m1/s1
InChIKeyLKVUWYWJTHDSOZ-NXEZZACHSA-N
MW298.36 g/mol
LogP1.14
Rot. Bonds3

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

(2R,3R)-1-(2-aminophenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid (PubChem CID 122104966) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is (2R,3R)-1-(2-aminophenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-1-(2-aminophenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid
PubChem CID122104966
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name(2R,3R)-1-(2-aminophenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid
SMILESC[C@@H]1[C@H](C(=O)O)CCCN1S(=O)(=O)c1ccccc1N
InChIInChI=1S/C13H18N2O4S/c1-9-10(13(16)17)5-4-8-15(9)20(18,19)12-7-3-2-6-11(12)14/h2-3,6-7,9-10H,4-5,8,14H2,1H3,(H,16,17)/t9-,10-/m1/s1
InChIKeyLKVUWYWJTHDSOZ-NXEZZACHSA-N
XLogP1.14
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-(2-aminophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 122069629
(2S,3S)-1-(2-methoxyphenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid
CID 122105449
(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
ethyl (2S)-1-(2-aminophenyl)sulfonylpyrrolidine-2-carboxylate
CID 11522251
(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)-1-(3-chlorothiophen-2-yl)sulfonyl-2-methylpiperidine-3-carboxylic acid
CID 122104720
(2R,3R)-2-methyl-1-(4-nitrophenyl)sulfonylpiperidine-3-carboxylic acid
CID 122105454
(2R,3R)-1-(3-bromothiophen-2-yl)sulfonyl-2-methylpiperidine-3-carboxylic acid
CID 122105257
(2R,3R)-1-(1-benzoylazetidin-3-yl)sulfonyl-2-methylpiperidine-3-carboxylic acid
CID 122105008
(2R,3R)-1-(4-ethenylphenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid
CID 122104769

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-1-(2-aminophenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid?
The IUPAC name of (2R,3R)-1-(2-aminophenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid (CID 122104966) is (2R,3R)-1-(2-aminophenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R)-1-(2-aminophenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid?
The canonical SMILES for (2R,3R)-1-(2-aminophenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid is C[C@@H]1[C@H](C(=O)O)CCCN1S(=O)(=O)c1ccccc1N.
What is the InChIKey of (2R,3R)-1-(2-aminophenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid?
The InChIKey is LKVUWYWJTHDSOZ-NXEZZACHSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-9-10(13(16)17)5-4-8-15(9)20(18,19)12-7-3-2-6-11(12)14/h2-3,6-7,9-10H,4-5,8,14H2,1H3,(H,16,17)/t9-,10-/m1/s1.
What are the key properties of (2R,3R)-1-(2-aminophenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid?
(2R,3R)-1-(2-aminophenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid has a molecular weight of 298.36 g/mol, XLogP of 1.14, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-1-(2-aminophenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122104966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).