1-[3-(methoxymethyl)phenyl]sulfonyl-5-methylpiperidine-3-carboxylic acid

C15H21NO5S — CID 122105911

IUPAC1-[3-(methoxymethyl)phenyl]sulfonyl-5-methylpiperidine-3-carboxylic acid
SMILESCOCc1cccc(S(=O)(=O)N2CC(C)CC(C(=O)O)C2)c1
InChIInChI=1S/C15H21NO5S/c1-11-6-13(15(17)18)9-16(8-11)22(19,20)14-5-3-4-12(7-14)10-21-2/h3-5,7,11,13H,6,8-10H2,1-2H3,(H,17,18)
InChIKeyWQBBABRABAFAEF-UHFFFAOYSA-N
MW327.40 g/mol
LogP1.56
Rot. Bonds5

About 1-[3-(methoxymethyl)phenyl]sulfonyl-5-methylpiperidine-3-carboxylic acid

1-[3-(methoxymethyl)phenyl]sulfonyl-5-methylpiperidine-3-carboxylic acid (PubChem CID 122105911) has the molecular formula C15H21NO5S and a molecular weight of 327.40 g/mol. Its IUPAC name is 1-[3-(methoxymethyl)phenyl]sulfonyl-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-(methoxymethyl)phenyl]sulfonyl-5-methylpiperidine-3-carboxylic acid
PubChem CID122105911
Molecular FormulaC15H21NO5S
Molecular Weight327.40 g/mol
Exact Mass327.11
IUPAC Name1-[3-(methoxymethyl)phenyl]sulfonyl-5-methylpiperidine-3-carboxylic acid
SMILESCOCc1cccc(S(=O)(=O)N2CC(C)CC(C(=O)O)C2)c1
InChIInChI=1S/C15H21NO5S/c1-11-6-13(15(17)18)9-16(8-11)22(19,20)14-5-3-4-12(7-14)10-21-2/h3-5,7,11,13H,6,8-10H2,1-2H3,(H,17,18)
InChIKeyWQBBABRABAFAEF-UHFFFAOYSA-N
XLogP1.56
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,5S)-1-[3-(methoxymethyl)phenyl]sulfonyl-3,5-dimethylpiperidine
CID 95739230
(3R)-1-[3-(methoxymethyl)phenyl]sulfonylpiperidine-3-carboxylic acid
CID 136580990
1-[4-(2-methoxyethyl)phenyl]sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105655
(3R,5R)-3,5-dimethyl-1-[3-(propan-2-yloxymethyl)phenyl]sulfonylpiperidine
CID 95756868
1-(3,4-dimethylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105508
1-[3-(dimethylcarbamoyl)-4-methoxyphenyl]sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105767
1-(3-fluoro-4-methoxycarbonylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122106041
(2S,3S)-1-[3-(methoxymethyl)phenyl]sulfonyl-2-methylpiperidine-3-carboxylic acid
CID 122105060
1-(4-methoxy-3-nitrophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105513
1-(1,3-benzodioxol-5-ylsulfonyl)-5-methylpiperidine-3-carboxylic acid
CID 122105961
1-(2,6-difluorophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105581
5-methyl-1-(3,4,5-trifluorophenyl)sulfonylpiperidine-3-carboxylic acid
CID 122105614

Frequently Asked Questions

What is the IUPAC name of 1-[3-(methoxymethyl)phenyl]sulfonyl-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[3-(methoxymethyl)phenyl]sulfonyl-5-methylpiperidine-3-carboxylic acid (CID 122105911) is 1-[3-(methoxymethyl)phenyl]sulfonyl-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-(methoxymethyl)phenyl]sulfonyl-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[3-(methoxymethyl)phenyl]sulfonyl-5-methylpiperidine-3-carboxylic acid is COCc1cccc(S(=O)(=O)N2CC(C)CC(C(=O)O)C2)c1.
What is the InChIKey of 1-[3-(methoxymethyl)phenyl]sulfonyl-5-methylpiperidine-3-carboxylic acid?
The InChIKey is WQBBABRABAFAEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO5S/c1-11-6-13(15(17)18)9-16(8-11)22(19,20)14-5-3-4-12(7-14)10-21-2/h3-5,7,11,13H,6,8-10H2,1-2H3,(H,17,18).
What are the key properties of 1-[3-(methoxymethyl)phenyl]sulfonyl-5-methylpiperidine-3-carboxylic acid?
1-[3-(methoxymethyl)phenyl]sulfonyl-5-methylpiperidine-3-carboxylic acid has a molecular weight of 327.40 g/mol, XLogP of 1.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(methoxymethyl)phenyl]sulfonyl-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122105911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).