(3R,6S)-1-(2,4-difluoro-6-methoxyphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid

C14H17F2NO5S — CID 166290698

IUPAC(3R,6S)-1-(2,4-difluoro-6-methoxyphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid
SMILESCOc1cc(F)cc(F)c1S(=O)(=O)N1C[C@H](C(=O)O)CC[C@@H]1C
InChIInChI=1S/C14H17F2NO5S/c1-8-3-4-9(14(18)19)7-17(8)23(20,21)13-11(16)5-10(15)6-12(13)22-2/h5-6,8-9H,3-4,7H2,1-2H3,(H,18,19)/t8-,9+/m0/s1
InChIKeyOBRVFXJGATXMNE-DTWKUNHWSA-N
MW349.36 g/mol
LogP1.85
Rot. Bonds4

About (3R,6S)-1-(2,4-difluoro-6-methoxyphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid

(3R,6S)-1-(2,4-difluoro-6-methoxyphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid (PubChem CID 166290698) has the molecular formula C14H17F2NO5S and a molecular weight of 349.36 g/mol. Its IUPAC name is (3R,6S)-1-(2,4-difluoro-6-methoxyphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,6S)-1-(2,4-difluoro-6-methoxyphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid
PubChem CID166290698
Molecular FormulaC14H17F2NO5S
Molecular Weight349.36 g/mol
Exact Mass349.08
IUPAC Name(3R,6S)-1-(2,4-difluoro-6-methoxyphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid
SMILESCOc1cc(F)cc(F)c1S(=O)(=O)N1C[C@H](C(=O)O)CC[C@@H]1C
InChIInChI=1S/C14H17F2NO5S/c1-8-3-4-9(14(18)19)7-17(8)23(20,21)13-11(16)5-10(15)6-12(13)22-2/h5-6,8-9H,3-4,7H2,1-2H3,(H,18,19)/t8-,9+/m0/s1
InChIKeyOBRVFXJGATXMNE-DTWKUNHWSA-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

(2S,4S)-1-(2,4-difluoro-6-methoxyphenyl)sulfonyl-2-methylpiperidine-4-carboxylic acid
CID 167903413
1-(3,5-dimethoxyphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid
CID 122104307
1-(2-methoxy-5-methylsulfonylphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid
CID 122104583
1-(5-chloro-2-fluorophenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid
CID 122104589
1-(2-chloro-4-fluoro-5-methylphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid
CID 122104317
1-(2,6-dimethyl-4-nitrophenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid
CID 122104308
1-(3-chloro-2-fluorophenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid
CID 122083294
1-(3,4-diethoxyphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid
CID 122083252
6-methyl-1-(3-propan-2-ylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 122104341
6-methyl-1-(2-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 122083292
1-(2-chloro-4-methoxycarbonylphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid
CID 122104267
1-[4-(2-methoxyethoxy)phenyl]sulfonyl-6-methylpiperidine-3-carboxylic acid
CID 122083322

Frequently Asked Questions

What is the IUPAC name of (3R,6S)-1-(2,4-difluoro-6-methoxyphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid?
The IUPAC name of (3R,6S)-1-(2,4-difluoro-6-methoxyphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid (CID 166290698) is (3R,6S)-1-(2,4-difluoro-6-methoxyphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for (3R,6S)-1-(2,4-difluoro-6-methoxyphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid?
The canonical SMILES for (3R,6S)-1-(2,4-difluoro-6-methoxyphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid is COc1cc(F)cc(F)c1S(=O)(=O)N1C[C@H](C(=O)O)CC[C@@H]1C.
What is the InChIKey of (3R,6S)-1-(2,4-difluoro-6-methoxyphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid?
The InChIKey is OBRVFXJGATXMNE-DTWKUNHWSA-N. The full InChI is InChI=1S/C14H17F2NO5S/c1-8-3-4-9(14(18)19)7-17(8)23(20,21)13-11(16)5-10(15)6-12(13)22-2/h5-6,8-9H,3-4,7H2,1-2H3,(H,18,19)/t8-,9+/m0/s1.
What are the key properties of (3R,6S)-1-(2,4-difluoro-6-methoxyphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid?
(3R,6S)-1-(2,4-difluoro-6-methoxyphenyl)sulfonyl-6-methylpiperidine-3-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 (3R,6S)-1-(2,4-difluoro-6-methoxyphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 166290698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).