1-(3,5-dimethoxyphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid

C15H21NO6S — CID 122104307

IUPAC1-(3,5-dimethoxyphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid
SMILESCOc1cc(OC)cc(S(=O)(=O)N2CC(C(=O)O)CCC2C)c1
InChIInChI=1S/C15H21NO6S/c1-10-4-5-11(15(17)18)9-16(10)23(19,20)14-7-12(21-2)6-13(8-14)22-3/h6-8,10-11H,4-5,9H2,1-3H3,(H,17,18)
InChIKeyPJDZYVQVQXXBSZ-UHFFFAOYSA-N
MW343.40 g/mol
LogP1.58
Rot. Bonds5

About 1-(3,5-dimethoxyphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid

1-(3,5-dimethoxyphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid (PubChem CID 122104307) has the molecular formula C15H21NO6S and a molecular weight of 343.40 g/mol. Its IUPAC name is 1-(3,5-dimethoxyphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3,5-dimethoxyphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid
PubChem CID122104307
Molecular FormulaC15H21NO6S
Molecular Weight343.40 g/mol
Exact Mass343.11
IUPAC Name1-(3,5-dimethoxyphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid
SMILESCOc1cc(OC)cc(S(=O)(=O)N2CC(C(=O)O)CCC2C)c1
InChIInChI=1S/C15H21NO6S/c1-10-4-5-11(15(17)18)9-16(10)23(19,20)14-7-12(21-2)6-13(8-14)22-3/h6-8,10-11H,4-5,9H2,1-3H3,(H,17,18)
InChIKeyPJDZYVQVQXXBSZ-UHFFFAOYSA-N
XLogP1.58
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(2-methoxyethoxy)phenyl]sulfonyl-6-methylpiperidine-3-carboxylic acid
CID 122083322
1-(2-methoxy-5-methylsulfonylphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid
CID 122104583
(3R,6S)-1-(2,4-difluoro-6-methoxyphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid
CID 166290698
1-(3,4-diethoxyphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid
CID 122083252
6-methyl-1-[4-(2-methylpropoxy)phenyl]sulfonylpiperidine-3-carboxylic acid
CID 122083316
6-methyl-1-(3-propan-2-ylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 122104341
1-[(3-methoxyphenyl)methylsulfonyl]-6-methylpiperidine-3-carboxylic acid
CID 122104208
6-methyl-1-pyridin-3-ylsulfonylpiperidine-3-carboxylic acid
CID 122083302
6-methyl-1-(4-propylsulfonylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 122104625
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-(5-chloro-2-fluorophenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid
CID 122104589

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethoxyphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-(3,5-dimethoxyphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid (CID 122104307) is 1-(3,5-dimethoxyphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-(3,5-dimethoxyphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-(3,5-dimethoxyphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid is COc1cc(OC)cc(S(=O)(=O)N2CC(C(=O)O)CCC2C)c1.
What is the InChIKey of 1-(3,5-dimethoxyphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid?
The InChIKey is PJDZYVQVQXXBSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO6S/c1-10-4-5-11(15(17)18)9-16(10)23(19,20)14-7-12(21-2)6-13(8-14)22-3/h6-8,10-11H,4-5,9H2,1-3H3,(H,17,18).
What are the key properties of 1-(3,5-dimethoxyphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid?
1-(3,5-dimethoxyphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid has a molecular weight of 343.40 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethoxyphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122104307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).