6-methyl-1-(4-propylsulfonylphenyl)sulfonylpiperidine-3-carboxylic acid

C16H23NO6S2 — CID 122104625

IUPAC6-methyl-1-(4-propylsulfonylphenyl)sulfonylpiperidine-3-carboxylic acid
SMILESCCCS(=O)(=O)c1ccc(S(=O)(=O)N2CC(C(=O)O)CCC2C)cc1
InChIInChI=1S/C16H23NO6S2/c1-3-10-24(20,21)14-6-8-15(9-7-14)25(22,23)17-11-13(16(18)19)5-4-12(17)2/h6-9,12-13H,3-5,10-11H2,1-2H3,(H,18,19)
InChIKeyFVQQJYRXLDGSAS-UHFFFAOYSA-N
MW389.50 g/mol
LogP1.74
Rot. Bonds6

About 6-methyl-1-(4-propylsulfonylphenyl)sulfonylpiperidine-3-carboxylic acid

6-methyl-1-(4-propylsulfonylphenyl)sulfonylpiperidine-3-carboxylic acid (PubChem CID 122104625) has the molecular formula C16H23NO6S2 and a molecular weight of 389.50 g/mol. Its IUPAC name is 6-methyl-1-(4-propylsulfonylphenyl)sulfonylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name6-methyl-1-(4-propylsulfonylphenyl)sulfonylpiperidine-3-carboxylic acid
PubChem CID122104625
Molecular FormulaC16H23NO6S2
Molecular Weight389.50 g/mol
Exact Mass389.10
IUPAC Name6-methyl-1-(4-propylsulfonylphenyl)sulfonylpiperidine-3-carboxylic acid
SMILESCCCS(=O)(=O)c1ccc(S(=O)(=O)N2CC(C(=O)O)CCC2C)cc1
InChIInChI=1S/C16H23NO6S2/c1-3-10-24(20,21)14-6-8-15(9-7-14)25(22,23)17-11-13(16(18)19)5-4-12(17)2/h6-9,12-13H,3-5,10-11H2,1-2H3,(H,18,19)
InChIKeyFVQQJYRXLDGSAS-UHFFFAOYSA-N
XLogP1.74
TPSA108.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 51.74
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-(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-[4-(morpholine-4-carbonyl)phenyl]sulfonylpiperidine-3-carboxylic acid
CID 122104210
6-methyl-1-pyridin-3-ylsulfonylpiperidine-3-carboxylic acid
CID 122083302
1-(3,5-dimethoxyphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid
CID 122104307
(3R,6R)-1-[4-(diethylsulfamoyl)phenyl]sulfonyl-6-methylpiperidine-3-carboxamide
CID 129419068
6-methyl-1-(3-propan-2-ylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 122104341
1-(2-methoxy-5-methylsulfonylphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid
CID 122104583
6-methyl-1-(2-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 122083292
1-(1-ethyl-2-methylimidazol-4-yl)sulfonyl-6-methylpiperidine-3-carboxylic acid
CID 122083384
1-(5-chloro-2-fluorophenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid
CID 122104589

Frequently Asked Questions

What is the IUPAC name of 6-methyl-1-(4-propylsulfonylphenyl)sulfonylpiperidine-3-carboxylic acid?
The IUPAC name of 6-methyl-1-(4-propylsulfonylphenyl)sulfonylpiperidine-3-carboxylic acid (CID 122104625) is 6-methyl-1-(4-propylsulfonylphenyl)sulfonylpiperidine-3-carboxylic acid.
What is the SMILES notation for 6-methyl-1-(4-propylsulfonylphenyl)sulfonylpiperidine-3-carboxylic acid?
The canonical SMILES for 6-methyl-1-(4-propylsulfonylphenyl)sulfonylpiperidine-3-carboxylic acid is CCCS(=O)(=O)c1ccc(S(=O)(=O)N2CC(C(=O)O)CCC2C)cc1.
What is the InChIKey of 6-methyl-1-(4-propylsulfonylphenyl)sulfonylpiperidine-3-carboxylic acid?
The InChIKey is FVQQJYRXLDGSAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO6S2/c1-3-10-24(20,21)14-6-8-15(9-7-14)25(22,23)17-11-13(16(18)19)5-4-12(17)2/h6-9,12-13H,3-5,10-11H2,1-2H3,(H,18,19).
What are the key properties of 6-methyl-1-(4-propylsulfonylphenyl)sulfonylpiperidine-3-carboxylic acid?
6-methyl-1-(4-propylsulfonylphenyl)sulfonylpiperidine-3-carboxylic acid has a molecular weight of 389.50 g/mol, XLogP of 1.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-1-(4-propylsulfonylphenyl)sulfonylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122104625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).