5-methyl-1-(3-methylthiophen-2-yl)sulfonylpiperidine-3-carboxylic acid

C12H17NO4S2 — CID 122105889

IUPAC5-methyl-1-(3-methylthiophen-2-yl)sulfonylpiperidine-3-carboxylic acid
SMILESCc1ccsc1S(=O)(=O)N1CC(C)CC(C(=O)O)C1
InChIInChI=1S/C12H17NO4S2/c1-8-5-10(11(14)15)7-13(6-8)19(16,17)12-9(2)3-4-18-12/h3-4,8,10H,5-7H2,1-2H3,(H,14,15)
InChIKeyBDZJHYHZHYSBPX-UHFFFAOYSA-N
MW303.40 g/mol
LogP1.79
Rot. Bonds3

About 5-methyl-1-(3-methylthiophen-2-yl)sulfonylpiperidine-3-carboxylic acid

5-methyl-1-(3-methylthiophen-2-yl)sulfonylpiperidine-3-carboxylic acid (PubChem CID 122105889) has the molecular formula C12H17NO4S2 and a molecular weight of 303.40 g/mol. Its IUPAC name is 5-methyl-1-(3-methylthiophen-2-yl)sulfonylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name5-methyl-1-(3-methylthiophen-2-yl)sulfonylpiperidine-3-carboxylic acid
PubChem CID122105889
Molecular FormulaC12H17NO4S2
Molecular Weight303.40 g/mol
Exact Mass303.06
IUPAC Name5-methyl-1-(3-methylthiophen-2-yl)sulfonylpiperidine-3-carboxylic acid
SMILESCc1ccsc1S(=O)(=O)N1CC(C)CC(C(=O)O)C1
InChIInChI=1S/C12H17NO4S2/c1-8-5-10(11(14)15)7-13(6-8)19(16,17)12-9(2)3-4-18-12/h3-4,8,10H,5-7H2,1-2H3,(H,14,15)
InChIKeyBDZJHYHZHYSBPX-UHFFFAOYSA-N
XLogP1.79
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,4-dimethylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105508
1-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]-5-methylpiperidine-3-carboxylic acid
CID 122105677
1-(4-fluoro-2,6-dimethylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122106094
1-(5-chloro-4-methylthiophen-2-yl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122106054
1-(5-bromothiophen-2-yl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105498
5-methyl-1-(2-methyl-5-methylsulfonylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 122105633
1-(2,6-difluorophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105581
1-(2-fluoro-4-methylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105615
1-(2-cyano-3-methylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105806
1-(2,5-dimethyl-3-methylsulfonylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105785
(3S,4R)-1-(3-methylthiophen-2-yl)sulfonyl-4-phenylpyrrolidin-3-amine
CID 120767063
5-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-3-carboxylic acid
CID 122105473

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-(3-methylthiophen-2-yl)sulfonylpiperidine-3-carboxylic acid?
The IUPAC name of 5-methyl-1-(3-methylthiophen-2-yl)sulfonylpiperidine-3-carboxylic acid (CID 122105889) is 5-methyl-1-(3-methylthiophen-2-yl)sulfonylpiperidine-3-carboxylic acid.
What is the SMILES notation for 5-methyl-1-(3-methylthiophen-2-yl)sulfonylpiperidine-3-carboxylic acid?
The canonical SMILES for 5-methyl-1-(3-methylthiophen-2-yl)sulfonylpiperidine-3-carboxylic acid is Cc1ccsc1S(=O)(=O)N1CC(C)CC(C(=O)O)C1.
What is the InChIKey of 5-methyl-1-(3-methylthiophen-2-yl)sulfonylpiperidine-3-carboxylic acid?
The InChIKey is BDZJHYHZHYSBPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4S2/c1-8-5-10(11(14)15)7-13(6-8)19(16,17)12-9(2)3-4-18-12/h3-4,8,10H,5-7H2,1-2H3,(H,14,15).
What are the key properties of 5-methyl-1-(3-methylthiophen-2-yl)sulfonylpiperidine-3-carboxylic acid?
5-methyl-1-(3-methylthiophen-2-yl)sulfonylpiperidine-3-carboxylic acid has a molecular weight of 303.40 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-(3-methylthiophen-2-yl)sulfonylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122105889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).