(2S,3S)-2-methyl-1-(2,4,6-trimethoxyphenyl)sulfonylpiperidine-3-carboxylic acid

C16H23NO7S — CID 122104930

IUPAC(2S,3S)-2-methyl-1-(2,4,6-trimethoxyphenyl)sulfonylpiperidine-3-carboxylic acid
SMILESCOc1cc(OC)c(S(=O)(=O)N2CCC[C@H](C(=O)O)[C@@H]2C)c(OC)c1
InChIInChI=1S/C16H23NO7S/c1-10-12(16(18)19)6-5-7-17(10)25(20,21)15-13(23-3)8-11(22-2)9-14(15)24-4/h8-10,12H,5-7H2,1-4H3,(H,18,19)/t10-,12-/m0/s1
InChIKeySYBPKOPNBCFZOO-JQWIXIFHSA-N
MW373.43 g/mol
LogP1.59
Rot. Bonds6

About (2S,3S)-2-methyl-1-(2,4,6-trimethoxyphenyl)sulfonylpiperidine-3-carboxylic acid

(2S,3S)-2-methyl-1-(2,4,6-trimethoxyphenyl)sulfonylpiperidine-3-carboxylic acid (PubChem CID 122104930) has the molecular formula C16H23NO7S and a molecular weight of 373.43 g/mol. Its IUPAC name is (2S,3S)-2-methyl-1-(2,4,6-trimethoxyphenyl)sulfonylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-2-methyl-1-(2,4,6-trimethoxyphenyl)sulfonylpiperidine-3-carboxylic acid
PubChem CID122104930
Molecular FormulaC16H23NO7S
Molecular Weight373.43 g/mol
Exact Mass373.12
IUPAC Name(2S,3S)-2-methyl-1-(2,4,6-trimethoxyphenyl)sulfonylpiperidine-3-carboxylic acid
SMILESCOc1cc(OC)c(S(=O)(=O)N2CCC[C@H](C(=O)O)[C@@H]2C)c(OC)c1
InChIInChI=1S/C16H23NO7S/c1-10-12(16(18)19)6-5-7-17(10)25(20,21)15-13(23-3)8-11(22-2)9-14(15)24-4/h8-10,12H,5-7H2,1-4H3,(H,18,19)/t10-,12-/m0/s1
InChIKeySYBPKOPNBCFZOO-JQWIXIFHSA-N
XLogP1.59
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,3S)-1-(2-methoxyphenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid
CID 122105449
(2R,3R)-2-methyl-1-(2,4,6-trichlorophenyl)sulfonylpiperidine-3-carboxylic acid
CID 122105357
(2S,3S)-1-(5-acetamido-2-methoxyphenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid
CID 122105411
(2R,3R)-1-(2,6-dichlorophenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid
CID 122105446
[1-(2,4,6-trimethoxyphenyl)sulfonylpiperidin-2-yl]methanamine
CID 120874755
(2R,3R)-2-methyl-1-(2,4,5-trifluorophenyl)sulfonylpiperidine-3-carboxylic acid
CID 122105323
(2S,3S)-2-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpiperidine-3-carboxylic acid
CID 122105016
(2S,3S)-1-[3-(methoxymethyl)phenyl]sulfonyl-2-methylpiperidine-3-carboxylic acid
CID 122105060
(2R,3R)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-2-methylpiperidine-3-carboxylic acid
CID 122105053
(2R,3R)-2-methyl-1-(3-methylsulfonylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 122105350
(2S,3S)-1-(4-methoxycarbonyl-5-methylfuran-2-yl)sulfonyl-2-methylpiperidine-3-carboxylic acid
CID 122105260
1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-2-methylpyrrolidine
CID 110728257

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-methyl-1-(2,4,6-trimethoxyphenyl)sulfonylpiperidine-3-carboxylic acid?
The IUPAC name of (2S,3S)-2-methyl-1-(2,4,6-trimethoxyphenyl)sulfonylpiperidine-3-carboxylic acid (CID 122104930) is (2S,3S)-2-methyl-1-(2,4,6-trimethoxyphenyl)sulfonylpiperidine-3-carboxylic acid.
What is the SMILES notation for (2S,3S)-2-methyl-1-(2,4,6-trimethoxyphenyl)sulfonylpiperidine-3-carboxylic acid?
The canonical SMILES for (2S,3S)-2-methyl-1-(2,4,6-trimethoxyphenyl)sulfonylpiperidine-3-carboxylic acid is COc1cc(OC)c(S(=O)(=O)N2CCC[C@H](C(=O)O)[C@@H]2C)c(OC)c1.
What is the InChIKey of (2S,3S)-2-methyl-1-(2,4,6-trimethoxyphenyl)sulfonylpiperidine-3-carboxylic acid?
The InChIKey is SYBPKOPNBCFZOO-JQWIXIFHSA-N. The full InChI is InChI=1S/C16H23NO7S/c1-10-12(16(18)19)6-5-7-17(10)25(20,21)15-13(23-3)8-11(22-2)9-14(15)24-4/h8-10,12H,5-7H2,1-4H3,(H,18,19)/t10-,12-/m0/s1.
What are the key properties of (2S,3S)-2-methyl-1-(2,4,6-trimethoxyphenyl)sulfonylpiperidine-3-carboxylic acid?
(2S,3S)-2-methyl-1-(2,4,6-trimethoxyphenyl)sulfonylpiperidine-3-carboxylic acid has a molecular weight of 373.43 g/mol, XLogP of 1.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-methyl-1-(2,4,6-trimethoxyphenyl)sulfonylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122104930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).