1-(2,5-dimethyl-3-methylsulfonylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid

C16H23NO6S2 — CID 122105785

IUPAC1-(2,5-dimethyl-3-methylsulfonylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
SMILESCc1cc(S(C)(=O)=O)c(C)c(S(=O)(=O)N2CC(C)CC(C(=O)O)C2)c1
InChIInChI=1S/C16H23NO6S2/c1-10-6-14(24(4,20)21)12(3)15(7-10)25(22,23)17-8-11(2)5-13(9-17)16(18)19/h6-7,11,13H,5,8-9H2,1-4H3,(H,18,19)
InChIKeyLKBHVBOBYTVRKZ-UHFFFAOYSA-N
MW389.50 g/mol
LogP1.44
Rot. Bonds4

About 1-(2,5-dimethyl-3-methylsulfonylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid

1-(2,5-dimethyl-3-methylsulfonylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid (PubChem CID 122105785) has the molecular formula C16H23NO6S2 and a molecular weight of 389.50 g/mol. Its IUPAC name is 1-(2,5-dimethyl-3-methylsulfonylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2,5-dimethyl-3-methylsulfonylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
PubChem CID122105785
Molecular FormulaC16H23NO6S2
Molecular Weight389.50 g/mol
Exact Mass389.10
IUPAC Name1-(2,5-dimethyl-3-methylsulfonylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
SMILESCc1cc(S(C)(=O)=O)c(C)c(S(=O)(=O)N2CC(C)CC(C(=O)O)C2)c1
InChIInChI=1S/C16H23NO6S2/c1-10-6-14(24(4,20)21)12(3)15(7-10)25(22,23)17-8-11(2)5-13(9-17)16(18)19/h6-7,11,13H,5,8-9H2,1-4H3,(H,18,19)
InChIKeyLKBHVBOBYTVRKZ-UHFFFAOYSA-N
XLogP1.44
TPSA108.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(2,5-dimethyl-3-methylsulfonylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-methyl-1-(2-methyl-5-methylsulfonylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 122105633
1-(2-fluoro-4-methylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105615
1-(2,5-dichlorophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105488
1-(1,3-dimethylpyrazol-4-yl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122106212
(3R)-1-(2,5-dimethyl-3-methylsulfonylphenyl)sulfonyl-3-methylpiperidine
CID 95156648
1-(4-fluoro-2,6-dimethylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122106094
1-(3,4-dimethylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105508
1-(2-bromo-5-fluorophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105860
5-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-3-carboxylic acid
CID 122105473
5-methyl-1-(3,4,5-trifluorophenyl)sulfonylpiperidine-3-carboxylic acid
CID 122105614
1-(1,2-dimethylimidazol-4-yl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105659
1-(5-chloro-4-methylthiophen-2-yl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122106054

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethyl-3-methylsulfonylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-(2,5-dimethyl-3-methylsulfonylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid (CID 122105785) is 1-(2,5-dimethyl-3-methylsulfonylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-(2,5-dimethyl-3-methylsulfonylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-(2,5-dimethyl-3-methylsulfonylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid is Cc1cc(S(C)(=O)=O)c(C)c(S(=O)(=O)N2CC(C)CC(C(=O)O)C2)c1.
What is the InChIKey of 1-(2,5-dimethyl-3-methylsulfonylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid?
The InChIKey is LKBHVBOBYTVRKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO6S2/c1-10-6-14(24(4,20)21)12(3)15(7-10)25(22,23)17-8-11(2)5-13(9-17)16(18)19/h6-7,11,13H,5,8-9H2,1-4H3,(H,18,19).
What are the key properties of 1-(2,5-dimethyl-3-methylsulfonylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid?
1-(2,5-dimethyl-3-methylsulfonylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid has a molecular weight of 389.50 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethyl-3-methylsulfonylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122105785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).