1-(2,4-dimethylthiophen-3-yl)sulfonyl-4-(methoxymethyl)piperidine-4-carboxylic acid

C14H21NO5S2 — CID 155954279

IUPAC1-(2,4-dimethylthiophen-3-yl)sulfonyl-4-(methoxymethyl)piperidine-4-carboxylic acid
SMILESCOCC1(C(=O)O)CCN(S(=O)(=O)c2c(C)csc2C)CC1
InChIInChI=1S/C14H21NO5S2/c1-10-8-21-11(2)12(10)22(18,19)15-6-4-14(5-7-15,9-20-3)13(16)17/h8H,4-7,9H2,1-3H3,(H,16,17)
InChIKeyUXPSSQZVEHEMPB-UHFFFAOYSA-N
MW347.46 g/mol
LogP1.87
Rot. Bonds5

About 1-(2,4-dimethylthiophen-3-yl)sulfonyl-4-(methoxymethyl)piperidine-4-carboxylic acid

1-(2,4-dimethylthiophen-3-yl)sulfonyl-4-(methoxymethyl)piperidine-4-carboxylic acid (PubChem CID 155954279) has the molecular formula C14H21NO5S2 and a molecular weight of 347.46 g/mol. Its IUPAC name is 1-(2,4-dimethylthiophen-3-yl)sulfonyl-4-(methoxymethyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(2,4-dimethylthiophen-3-yl)sulfonyl-4-(methoxymethyl)piperidine-4-carboxylic acid
PubChem CID155954279
Molecular FormulaC14H21NO5S2
Molecular Weight347.46 g/mol
Exact Mass347.09
IUPAC Name1-(2,4-dimethylthiophen-3-yl)sulfonyl-4-(methoxymethyl)piperidine-4-carboxylic acid
SMILESCOCC1(C(=O)O)CCN(S(=O)(=O)c2c(C)csc2C)CC1
InChIInChI=1S/C14H21NO5S2/c1-10-8-21-11(2)12(10)22(18,19)15-6-4-14(5-7-15,9-20-3)13(16)17/h8H,4-7,9H2,1-3H3,(H,16,17)
InChIKeyUXPSSQZVEHEMPB-UHFFFAOYSA-N
XLogP1.87
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[1-(2,4-dimethylthiophen-3-yl)sulfonylpiperidin-4-yl]methoxy]acetic acid
CID 166263436
1-ethylsulfonyl-3-(methoxymethyl)pyrrolidine-3-carboxylic acid
CID 136548750
3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-4-methylthiophene-2-carboxylic acid
CID 107453728
4-methyl-3-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]thiophene-2-carboxylic acid
CID 102748571
1-[2-(chloromethyl)-4-methylthiophen-3-yl]sulfonyl-4,4-dimethylazepane
CID 102750707
1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-4-ethylpiperidine-4-carboxylic acid
CID 79997730
4-(methoxymethyl)-1-[(4-pyridin-4-ylphenyl)methyl]piperidine-4-carboxylic acid
CID 167777899
[4-methyl-3-(4-propan-2-ylpiperazin-1-yl)sulfonylthiophen-2-yl]methanol
CID 102749710
4-methyl-3-(4-propan-2-ylpiperidin-1-yl)sulfonylthiophene-2-carboxylic acid
CID 103494326
N-[[3-(3,3-dimethylpyrrolidin-1-yl)sulfonyl-4-methylthiophen-2-yl]methyl]propan-1-amine
CID 102754369
N-[[3-(3,3-dimethylpiperidin-1-yl)sulfonyl-4-methylthiophen-2-yl]methyl]ethanamine
CID 102753991
1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-3-ethylpyrrolidine-3-carboxylic acid
CID 63149662

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethylthiophen-3-yl)sulfonyl-4-(methoxymethyl)piperidine-4-carboxylic acid?
The IUPAC name of 1-(2,4-dimethylthiophen-3-yl)sulfonyl-4-(methoxymethyl)piperidine-4-carboxylic acid (CID 155954279) is 1-(2,4-dimethylthiophen-3-yl)sulfonyl-4-(methoxymethyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 1-(2,4-dimethylthiophen-3-yl)sulfonyl-4-(methoxymethyl)piperidine-4-carboxylic acid?
The canonical SMILES for 1-(2,4-dimethylthiophen-3-yl)sulfonyl-4-(methoxymethyl)piperidine-4-carboxylic acid is COCC1(C(=O)O)CCN(S(=O)(=O)c2c(C)csc2C)CC1.
What is the InChIKey of 1-(2,4-dimethylthiophen-3-yl)sulfonyl-4-(methoxymethyl)piperidine-4-carboxylic acid?
The InChIKey is UXPSSQZVEHEMPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO5S2/c1-10-8-21-11(2)12(10)22(18,19)15-6-4-14(5-7-15,9-20-3)13(16)17/h8H,4-7,9H2,1-3H3,(H,16,17).
What are the key properties of 1-(2,4-dimethylthiophen-3-yl)sulfonyl-4-(methoxymethyl)piperidine-4-carboxylic acid?
1-(2,4-dimethylthiophen-3-yl)sulfonyl-4-(methoxymethyl)piperidine-4-carboxylic acid has a molecular weight of 347.46 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethylthiophen-3-yl)sulfonyl-4-(methoxymethyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 155954279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).