5-[4-(3-methylphenyl)piperazin-1-yl]sulfonylthiophene-3-carboxylic acid

C16H18N2O4S2 — CID 45308206

IUPAC5-[4-(3-methylphenyl)piperazin-1-yl]sulfonylthiophene-3-carboxylic acid
SMILESCc1cccc(N2CCN(S(=O)(=O)c3cc(C(=O)O)cs3)CC2)c1
InChIInChI=1S/C16H18N2O4S2/c1-12-3-2-4-14(9-12)17-5-7-18(8-6-17)24(21,22)15-10-13(11-23-15)16(19)20/h2-4,9-11H,5-8H2,1H3,(H,19,20)
InChIKeyOUCKNFSSXOMYGK-UHFFFAOYSA-N
MW366.46 g/mol
LogP2.27
Rot. Bonds4

About 5-[4-(3-methylphenyl)piperazin-1-yl]sulfonylthiophene-3-carboxylic acid

5-[4-(3-methylphenyl)piperazin-1-yl]sulfonylthiophene-3-carboxylic acid (PubChem CID 45308206) has the molecular formula C16H18N2O4S2 and a molecular weight of 366.46 g/mol. Its IUPAC name is 5-[4-(3-methylphenyl)piperazin-1-yl]sulfonylthiophene-3-carboxylic acid.

Molecular Properties

Compound Name5-[4-(3-methylphenyl)piperazin-1-yl]sulfonylthiophene-3-carboxylic acid
PubChem CID45308206
Molecular FormulaC16H18N2O4S2
Molecular Weight366.46 g/mol
Exact Mass366.07
IUPAC Name5-[4-(3-methylphenyl)piperazin-1-yl]sulfonylthiophene-3-carboxylic acid
SMILESCc1cccc(N2CCN(S(=O)(=O)c3cc(C(=O)O)cs3)CC2)c1
InChIInChI=1S/C16H18N2O4S2/c1-12-3-2-4-14(9-12)17-5-7-18(8-6-17)24(21,22)15-10-13(11-23-15)16(19)20/h2-4,9-11H,5-8H2,1H3,(H,19,20)
InChIKeyOUCKNFSSXOMYGK-UHFFFAOYSA-N
XLogP2.27
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]sulfonylthiophene-3-carboxylic acid
CID 166240890
4-[4-(3-methylphenyl)piperazin-1-yl]benzoic acid
CID 43826187
1-(5-ethylthiophen-2-yl)sulfonyl-4-(3-methylphenyl)piperazine
CID 113075282
3-[4-(3-methylphenyl)piperazin-1-yl]sulfonylthiophene-2-carboxamide
CID 53076897
2-[4-(3-methylphenyl)piperazin-1-yl]sulfonylpropanoic acid
CID 61454191
4-[4-(3-methylphenyl)piperazine-1-carbonyl]benzoic acid
CID 2051711
5-[4-(3-fluorobenzoyl)piperazin-1-yl]sulfonylthiophene-3-carboxylic acid
CID 45386918
5-(4-hydroxypiperidin-1-yl)sulfonylthiophene-3-carboxylic acid
CID 29289552
5-[4-(pyridine-4-carbonyl)piperazin-1-yl]sulfonylthiophene-3-carboxylic acid
CID 119146278
1-(2-chloro-4-methylphenyl)sulfonyl-4-(3-methylphenyl)piperazine
CID 32680669
1-(2,3-dichlorophenyl)sulfonyl-4-(3-methylphenyl)piperazine
CID 27305897
1-(3-methylphenyl)-4-pyrrolidin-1-ylsulfonylpiperazine
CID 110705779

Frequently Asked Questions

What is the IUPAC name of 5-[4-(3-methylphenyl)piperazin-1-yl]sulfonylthiophene-3-carboxylic acid?
The IUPAC name of 5-[4-(3-methylphenyl)piperazin-1-yl]sulfonylthiophene-3-carboxylic acid (CID 45308206) is 5-[4-(3-methylphenyl)piperazin-1-yl]sulfonylthiophene-3-carboxylic acid.
What is the SMILES notation for 5-[4-(3-methylphenyl)piperazin-1-yl]sulfonylthiophene-3-carboxylic acid?
The canonical SMILES for 5-[4-(3-methylphenyl)piperazin-1-yl]sulfonylthiophene-3-carboxylic acid is Cc1cccc(N2CCN(S(=O)(=O)c3cc(C(=O)O)cs3)CC2)c1.
What is the InChIKey of 5-[4-(3-methylphenyl)piperazin-1-yl]sulfonylthiophene-3-carboxylic acid?
The InChIKey is OUCKNFSSXOMYGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4S2/c1-12-3-2-4-14(9-12)17-5-7-18(8-6-17)24(21,22)15-10-13(11-23-15)16(19)20/h2-4,9-11H,5-8H2,1H3,(H,19,20).
What are the key properties of 5-[4-(3-methylphenyl)piperazin-1-yl]sulfonylthiophene-3-carboxylic acid?
5-[4-(3-methylphenyl)piperazin-1-yl]sulfonylthiophene-3-carboxylic acid has a molecular weight of 366.46 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3-methylphenyl)piperazin-1-yl]sulfonylthiophene-3-carboxylic acid is sourced from PubChem (CID 45308206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).