1-(3,4-diethoxyphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid

C17H25NO6S — CID 122083252

IUPAC1-(3,4-diethoxyphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid
SMILESCCOc1ccc(S(=O)(=O)N2CC(C(=O)O)CCC2C)cc1OCC
InChIInChI=1S/C17H25NO6S/c1-4-23-15-9-8-14(10-16(15)24-5-2)25(21,22)18-11-13(17(19)20)7-6-12(18)3/h8-10,12-13H,4-7,11H2,1-3H3,(H,19,20)
InChIKeyZYBPQJHWRUSCPI-UHFFFAOYSA-N
MW371.46 g/mol
LogP2.36
Rot. Bonds7

About 1-(3,4-diethoxyphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid

1-(3,4-diethoxyphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid (PubChem CID 122083252) has the molecular formula C17H25NO6S and a molecular weight of 371.46 g/mol. Its IUPAC name is 1-(3,4-diethoxyphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3,4-diethoxyphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid
PubChem CID122083252
Molecular FormulaC17H25NO6S
Molecular Weight371.46 g/mol
Exact Mass371.14
IUPAC Name1-(3,4-diethoxyphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid
SMILESCCOc1ccc(S(=O)(=O)N2CC(C(=O)O)CCC2C)cc1OCC
InChIInChI=1S/C17H25NO6S/c1-4-23-15-9-8-14(10-16(15)24-5-2)25(21,22)18-11-13(17(19)20)7-6-12(18)3/h8-10,12-13H,4-7,11H2,1-3H3,(H,19,20)
InChIKeyZYBPQJHWRUSCPI-UHFFFAOYSA-N
XLogP2.36
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3,4-diethoxyphenyl)sulfonylpiperidine-4-carboxylic acid
CID 45445124
6-methyl-1-(4-propylsulfonylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 122104625
1-[4-(2-methoxyethoxy)phenyl]sulfonyl-6-methylpiperidine-3-carboxylic acid
CID 122083322
6-methyl-1-[4-(2-methylpropoxy)phenyl]sulfonylpiperidine-3-carboxylic acid
CID 122083316
1-(2-methoxy-5-methylsulfonylphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid
CID 122104583
1-(3,5-dimethoxyphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid
CID 122104307
6-methyl-1-(3-propan-2-ylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 122104341
(2R,6R)-4-(3,4-diethoxyphenyl)sulfonyl-2,6-dimethylmorpholine
CID 9185875
6-methyl-1-pyridin-3-ylsulfonylpiperidine-3-carboxylic acid
CID 122083302
N-butyl-1-(4-methoxy-3-methylphenyl)sulfonyl-6-methylpiperidine-3-carboxamide
CID 60568273
1-(2-chloro-5-methylphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid
CID 122104414
N'-(3,4-diethoxyphenyl)sulfonylcyclopropanecarbohydrazide
CID 9055954

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-diethoxyphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-(3,4-diethoxyphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid (CID 122083252) is 1-(3,4-diethoxyphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-(3,4-diethoxyphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-(3,4-diethoxyphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid is CCOc1ccc(S(=O)(=O)N2CC(C(=O)O)CCC2C)cc1OCC.
What is the InChIKey of 1-(3,4-diethoxyphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid?
The InChIKey is ZYBPQJHWRUSCPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO6S/c1-4-23-15-9-8-14(10-16(15)24-5-2)25(21,22)18-11-13(17(19)20)7-6-12(18)3/h8-10,12-13H,4-7,11H2,1-3H3,(H,19,20).
What are the key properties of 1-(3,4-diethoxyphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid?
1-(3,4-diethoxyphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid has a molecular weight of 371.46 g/mol, XLogP of 2.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-diethoxyphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122083252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).