(2S,4S)-1-(2,4-difluoro-6-methoxyphenyl)sulfonyl-2-methylpiperidine-4-carboxylic acid

C14H17F2NO5S — CID 167903413

IUPAC(2S,4S)-1-(2,4-difluoro-6-methoxyphenyl)sulfonyl-2-methylpiperidine-4-carboxylic acid
SMILESCOc1cc(F)cc(F)c1S(=O)(=O)N1CC[C@H](C(=O)O)C[C@@H]1C
InChIInChI=1S/C14H17F2NO5S/c1-8-5-9(14(18)19)3-4-17(8)23(20,21)13-11(16)6-10(15)7-12(13)22-2/h6-9H,3-5H2,1-2H3,(H,18,19)/t8-,9-/m0/s1
InChIKeyNCXLSCVQNSESEY-IUCAKERBSA-N
MW349.36 g/mol
LogP1.85
Rot. Bonds4

About (2S,4S)-1-(2,4-difluoro-6-methoxyphenyl)sulfonyl-2-methylpiperidine-4-carboxylic acid

(2S,4S)-1-(2,4-difluoro-6-methoxyphenyl)sulfonyl-2-methylpiperidine-4-carboxylic acid (PubChem CID 167903413) has the molecular formula C14H17F2NO5S and a molecular weight of 349.36 g/mol. Its IUPAC name is (2S,4S)-1-(2,4-difluoro-6-methoxyphenyl)sulfonyl-2-methylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-1-(2,4-difluoro-6-methoxyphenyl)sulfonyl-2-methylpiperidine-4-carboxylic acid
PubChem CID167903413
Molecular FormulaC14H17F2NO5S
Molecular Weight349.36 g/mol
Exact Mass349.08
IUPAC Name(2S,4S)-1-(2,4-difluoro-6-methoxyphenyl)sulfonyl-2-methylpiperidine-4-carboxylic acid
SMILESCOc1cc(F)cc(F)c1S(=O)(=O)N1CC[C@H](C(=O)O)C[C@@H]1C
InChIInChI=1S/C14H17F2NO5S/c1-8-5-9(14(18)19)3-4-17(8)23(20,21)13-11(16)6-10(15)7-12(13)22-2/h6-9H,3-5H2,1-2H3,(H,18,19)/t8-,9-/m0/s1
InChIKeyNCXLSCVQNSESEY-IUCAKERBSA-N
XLogP1.85
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.36
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,6S)-1-(2,4-difluoro-6-methoxyphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid
CID 166290698
1-(2,4-difluorophenyl)sulfonyl-2-methylpiperidine-4-carboxylic acid
CID 106742376
1-(4-bromo-3-fluorophenyl)sulfonyl-2-methylpiperidine-4-carboxylic acid
CID 107649963
2-methyl-1-(2,4,6-trifluorophenyl)sulfonylpiperidin-4-amine
CID 115312594
1-(4-methoxyphenyl)sulfonyl-2-methylpiperidine-4-carboxylic acid
CID 106742444
(2S,4R)-1-(2-fluoro-4,5-dimethoxyphenyl)sulfonyl-2-methylpiperidin-4-ol
CID 99779452
(2R,4R)-1-(2-fluoro-4,5-dimethoxyphenyl)sulfonyl-2-methylpiperidin-4-ol
CID 99779451
2-methyl-1-(1-methylpyrrol-3-yl)sulfonylpiperidine-4-carboxylic acid
CID 106742467
1-(2,4,6-trifluorophenyl)sulfonylpiperidine-2-carboxylic acid
CID 60971816
1-(2-chloro-4-methylphenyl)sulfonyl-2-methylpiperidine-4-carboxylic acid
CID 106742383
1-(2-bromo-4,6-difluorophenyl)sulfonyl-2-methylpiperidine
CID 54917710
(2S)-1-(4-fluoro-2-methoxyphenyl)sulfonyl-2-methylpiperidine
CID 870139

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-(2,4-difluoro-6-methoxyphenyl)sulfonyl-2-methylpiperidine-4-carboxylic acid?
The IUPAC name of (2S,4S)-1-(2,4-difluoro-6-methoxyphenyl)sulfonyl-2-methylpiperidine-4-carboxylic acid (CID 167903413) is (2S,4S)-1-(2,4-difluoro-6-methoxyphenyl)sulfonyl-2-methylpiperidine-4-carboxylic acid.
What is the SMILES notation for (2S,4S)-1-(2,4-difluoro-6-methoxyphenyl)sulfonyl-2-methylpiperidine-4-carboxylic acid?
The canonical SMILES for (2S,4S)-1-(2,4-difluoro-6-methoxyphenyl)sulfonyl-2-methylpiperidine-4-carboxylic acid is COc1cc(F)cc(F)c1S(=O)(=O)N1CC[C@H](C(=O)O)C[C@@H]1C.
What is the InChIKey of (2S,4S)-1-(2,4-difluoro-6-methoxyphenyl)sulfonyl-2-methylpiperidine-4-carboxylic acid?
The InChIKey is NCXLSCVQNSESEY-IUCAKERBSA-N. The full InChI is InChI=1S/C14H17F2NO5S/c1-8-5-9(14(18)19)3-4-17(8)23(20,21)13-11(16)6-10(15)7-12(13)22-2/h6-9H,3-5H2,1-2H3,(H,18,19)/t8-,9-/m0/s1.
What are the key properties of (2S,4S)-1-(2,4-difluoro-6-methoxyphenyl)sulfonyl-2-methylpiperidine-4-carboxylic acid?
(2S,4S)-1-(2,4-difluoro-6-methoxyphenyl)sulfonyl-2-methylpiperidine-4-carboxylic acid has a molecular weight of 349.36 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-(2,4-difluoro-6-methoxyphenyl)sulfonyl-2-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 167903413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).