5-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]sulfonylthiophene-3-carboxylic acid

C18H22N2O4S2 — CID 166240890

IUPAC5-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]sulfonylthiophene-3-carboxylic acid
SMILESCc1ccc(C)c(CN2CCN(S(=O)(=O)c3cc(C(=O)O)cs3)CC2)c1
InChIInChI=1S/C18H22N2O4S2/c1-13-3-4-14(2)15(9-13)11-19-5-7-20(8-6-19)26(23,24)17-10-16(12-25-17)18(21)22/h3-4,9-10,12H,5-8,11H2,1-2H3,(H,21,22)
InChIKeyIFKAWKSSYYVREY-UHFFFAOYSA-N
MW394.52 g/mol
LogP2.57
Rot. Bonds5

About 5-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]sulfonylthiophene-3-carboxylic acid

5-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]sulfonylthiophene-3-carboxylic acid (PubChem CID 166240890) has the molecular formula C18H22N2O4S2 and a molecular weight of 394.52 g/mol. Its IUPAC name is 5-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]sulfonylthiophene-3-carboxylic acid.

Molecular Properties

Compound Name5-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]sulfonylthiophene-3-carboxylic acid
PubChem CID166240890
Molecular FormulaC18H22N2O4S2
Molecular Weight394.52 g/mol
Exact Mass394.10
IUPAC Name5-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]sulfonylthiophene-3-carboxylic acid
SMILESCc1ccc(C)c(CN2CCN(S(=O)(=O)c3cc(C(=O)O)cs3)CC2)c1
InChIInChI=1S/C18H22N2O4S2/c1-13-3-4-14(2)15(9-13)11-19-5-7-20(8-6-19)26(23,24)17-10-16(12-25-17)18(21)22/h3-4,9-10,12H,5-8,11H2,1-2H3,(H,21,22)
InChIKeyIFKAWKSSYYVREY-UHFFFAOYSA-N
XLogP2.57
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]sulfonylthiophene-3-carboxylic acid
CID 47012552
5-[4-(2-methylpropyl)piperazin-1-yl]sulfonylthiophene-3-carboxylic acid
CID 60681390
5-[4-(3-methylphenyl)piperazin-1-yl]sulfonylthiophene-3-carboxylic acid
CID 45308206
1-(2,6-difluorophenyl)sulfonyl-4-[(2,5-dimethylphenyl)methyl]piperazine
CID 56777767
1-(2,5-difluorophenyl)sulfonyl-4-[(2,5-dimethylphenyl)methyl]piperazine
CID 8796966
5-(4-hydroxypiperidin-1-yl)sulfonylthiophene-3-carboxylic acid
CID 29289552
1-[(2,5-dimethylphenyl)methyl]-4-(4-methoxy-3-methylphenyl)sulfonylpiperazine
CID 110399204
5-[4-(pyridine-4-carbonyl)piperazin-1-yl]sulfonylthiophene-3-carboxylic acid
CID 119146278
4-[4-[(2,5-dimethylphenyl)methyl]piperazine-1-carbonyl]benzamide
CID 167850936
5-[4-(2,3-dimethylbutanoyl)piperazin-1-yl]sulfonylthiophene-3-carboxylic acid
CID 119221688
5-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]thiophene-3-carboxylic acid
CID 106313498
5-[4-(2-amino-2-oxoethyl)piperidin-1-yl]sulfonylthiophene-3-carboxylic acid
CID 60952057

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]sulfonylthiophene-3-carboxylic acid?
The IUPAC name of 5-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]sulfonylthiophene-3-carboxylic acid (CID 166240890) is 5-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]sulfonylthiophene-3-carboxylic acid.
What is the SMILES notation for 5-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]sulfonylthiophene-3-carboxylic acid?
The canonical SMILES for 5-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]sulfonylthiophene-3-carboxylic acid is Cc1ccc(C)c(CN2CCN(S(=O)(=O)c3cc(C(=O)O)cs3)CC2)c1.
What is the InChIKey of 5-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]sulfonylthiophene-3-carboxylic acid?
The InChIKey is IFKAWKSSYYVREY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4S2/c1-13-3-4-14(2)15(9-13)11-19-5-7-20(8-6-19)26(23,24)17-10-16(12-25-17)18(21)22/h3-4,9-10,12H,5-8,11H2,1-2H3,(H,21,22).
What are the key properties of 5-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]sulfonylthiophene-3-carboxylic acid?
5-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]sulfonylthiophene-3-carboxylic acid has a molecular weight of 394.52 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]sulfonylthiophene-3-carboxylic acid is sourced from PubChem (CID 166240890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).