(2S,3S)-1-(2-methoxyphenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid

C14H19NO5S — CID 122105449

IUPAC(2S,3S)-1-(2-methoxyphenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid
SMILESCOc1ccccc1S(=O)(=O)N1CCC[C@H](C(=O)O)[C@@H]1C
InChIInChI=1S/C14H19NO5S/c1-10-11(14(16)17)6-5-9-15(10)21(18,19)13-8-4-3-7-12(13)20-2/h3-4,7-8,10-11H,5-6,9H2,1-2H3,(H,16,17)/t10-,11-/m0/s1
InChIKeyMKTULZYRUNMKCF-QWRGUYRKSA-N
MW313.38 g/mol
LogP1.57
Rot. Bonds4

About (2S,3S)-1-(2-methoxyphenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid

(2S,3S)-1-(2-methoxyphenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid (PubChem CID 122105449) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is (2S,3S)-1-(2-methoxyphenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-1-(2-methoxyphenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid
PubChem CID122105449
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC Name(2S,3S)-1-(2-methoxyphenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid
SMILESCOc1ccccc1S(=O)(=O)N1CCC[C@H](C(=O)O)[C@@H]1C
InChIInChI=1S/C14H19NO5S/c1-10-11(14(16)17)6-5-9-15(10)21(18,19)13-8-4-3-7-12(13)20-2/h3-4,7-8,10-11H,5-6,9H2,1-2H3,(H,16,17)/t10-,11-/m0/s1
InChIKeyMKTULZYRUNMKCF-QWRGUYRKSA-N
XLogP1.57
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3S)-1-(5-acetamido-2-methoxyphenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid
CID 122105411
(2R,3R)-1-(2-aminophenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid
CID 122104966
1-(2-methoxyphenyl)sulfonyl-3-methylpyrrolidine-2-carboxylic acid
CID 104937236
(2S,3S)-2-methyl-1-(2,4,6-trimethoxyphenyl)sulfonylpiperidine-3-carboxylic acid
CID 122104930
methyl 1-(2-methoxyphenyl)sulfonylpiperidine-2-carboxylate
CID 115279294
(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
(2R,3R)-1-(2,5-dichlorophenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid
CID 122105470
(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
(2R,3R)-1-[5-chloro-2-(difluoromethoxy)phenyl]sulfonyl-2-methylpiperidine-3-carboxylic acid
CID 122104707
4-hydroxy-1-(2-methoxyphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 43092681

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-(2-methoxyphenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid?
The IUPAC name of (2S,3S)-1-(2-methoxyphenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid (CID 122105449) is (2S,3S)-1-(2-methoxyphenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for (2S,3S)-1-(2-methoxyphenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid?
The canonical SMILES for (2S,3S)-1-(2-methoxyphenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid is COc1ccccc1S(=O)(=O)N1CCC[C@H](C(=O)O)[C@@H]1C.
What is the InChIKey of (2S,3S)-1-(2-methoxyphenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid?
The InChIKey is MKTULZYRUNMKCF-QWRGUYRKSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-10-11(14(16)17)6-5-9-15(10)21(18,19)13-8-4-3-7-12(13)20-2/h3-4,7-8,10-11H,5-6,9H2,1-2H3,(H,16,17)/t10-,11-/m0/s1.
What are the key properties of (2S,3S)-1-(2-methoxyphenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid?
(2S,3S)-1-(2-methoxyphenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid has a molecular weight of 313.38 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-(2-methoxyphenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122105449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).