1-[3-methyl-4-(methylsulfamoyl)phenyl]sulfonylpiperidine-3-carboxylic acid

C14H20N2O6S2 — CID 120660318

IUPAC1-[3-methyl-4-(methylsulfamoyl)phenyl]sulfonylpiperidine-3-carboxylic acid
SMILESCNS(=O)(=O)c1ccc(S(=O)(=O)N2CCCC(C(=O)O)C2)cc1C
InChIInChI=1S/C14H20N2O6S2/c1-10-8-12(5-6-13(10)23(19,20)15-2)24(21,22)16-7-3-4-11(9-16)14(17)18/h5-6,8,11,15H,3-4,7,9H2,1-2H3,(H,17,18)
InChIKeyOFRHRVAZDLIMJQ-UHFFFAOYSA-N
MW376.46 g/mol
LogP0.39
Rot. Bonds5

About 1-[3-methyl-4-(methylsulfamoyl)phenyl]sulfonylpiperidine-3-carboxylic acid

1-[3-methyl-4-(methylsulfamoyl)phenyl]sulfonylpiperidine-3-carboxylic acid (PubChem CID 120660318) has the molecular formula C14H20N2O6S2 and a molecular weight of 376.46 g/mol. Its IUPAC name is 1-[3-methyl-4-(methylsulfamoyl)phenyl]sulfonylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-methyl-4-(methylsulfamoyl)phenyl]sulfonylpiperidine-3-carboxylic acid
PubChem CID120660318
Molecular FormulaC14H20N2O6S2
Molecular Weight376.46 g/mol
Exact Mass376.08
IUPAC Name1-[3-methyl-4-(methylsulfamoyl)phenyl]sulfonylpiperidine-3-carboxylic acid
SMILESCNS(=O)(=O)c1ccc(S(=O)(=O)N2CCCC(C(=O)O)C2)cc1C
InChIInChI=1S/C14H20N2O6S2/c1-10-8-12(5-6-13(10)23(19,20)15-2)24(21,22)16-7-3-4-11(9-16)14(17)18/h5-6,8,11,15H,3-4,7,9H2,1-2H3,(H,17,18)
InChIKeyOFRHRVAZDLIMJQ-UHFFFAOYSA-N
XLogP0.39
TPSA120.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-1-(4-cyano-3-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 106831558
N,2-dimethyl-4-[3-(methylamino)pyrrolidin-1-yl]sulfonylbenzenesulfonamide;hydrochloride
CID 120999310
(3S)-1-(4-chloro-2-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 78923457
(3R)-1-(3-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 42257645
1-(4-methyl-3-nitrophenyl)sulfonylpiperidine-3-carboxylic acid
CID 45475685
(3R)-1-(4-bromo-3-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 129368746
1-(4-sulfamoylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 23607546
N,2-dimethyl-4-[4-(methylaminomethyl)piperidin-1-yl]sulfonylbenzenesulfonamide
CID 120875001
1-(3-methoxy-4-methoxycarbonylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 120681723
1-(4-phenylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 69368579
(3R)-1-(3-fluoro-4-methoxyphenyl)sulfonylpiperidine-3-carboxylic acid
CID 81127690
(3R)-1-(3-fluorophenyl)sulfonylpiperidine-3-carboxylic acid
CID 40639359

Frequently Asked Questions

What is the IUPAC name of 1-[3-methyl-4-(methylsulfamoyl)phenyl]sulfonylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[3-methyl-4-(methylsulfamoyl)phenyl]sulfonylpiperidine-3-carboxylic acid (CID 120660318) is 1-[3-methyl-4-(methylsulfamoyl)phenyl]sulfonylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-methyl-4-(methylsulfamoyl)phenyl]sulfonylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[3-methyl-4-(methylsulfamoyl)phenyl]sulfonylpiperidine-3-carboxylic acid is CNS(=O)(=O)c1ccc(S(=O)(=O)N2CCCC(C(=O)O)C2)cc1C.
What is the InChIKey of 1-[3-methyl-4-(methylsulfamoyl)phenyl]sulfonylpiperidine-3-carboxylic acid?
The InChIKey is OFRHRVAZDLIMJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O6S2/c1-10-8-12(5-6-13(10)23(19,20)15-2)24(21,22)16-7-3-4-11(9-16)14(17)18/h5-6,8,11,15H,3-4,7,9H2,1-2H3,(H,17,18).
What are the key properties of 1-[3-methyl-4-(methylsulfamoyl)phenyl]sulfonylpiperidine-3-carboxylic acid?
1-[3-methyl-4-(methylsulfamoyl)phenyl]sulfonylpiperidine-3-carboxylic acid has a molecular weight of 376.46 g/mol, XLogP of 0.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methyl-4-(methylsulfamoyl)phenyl]sulfonylpiperidine-3-carboxylic acid is sourced from PubChem (CID 120660318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).