3-(carboxymethoxy)-5-[3-[[1-(3,5-dichloro-2-hydroxyphenyl)sulfonylpiperidin-4-yl]amino]phenyl]-4-methylthiophene-2-carboxylic acid

C25H24Cl2N2O8S2 — CID 68835039

About 3-(carboxymethoxy)-5-[3-[[1-(3,5-dichloro-2-hydroxyphenyl)sulfonylpiperidin-4-yl]amino]phenyl]-4-methylthiophene-2-carboxylic acid

3-(carboxymethoxy)-5-[3-[[1-(3,5-dichloro-2-hydroxyphenyl)sulfonylpiperidin-4-yl]amino]phenyl]-4-methylthiophene-2-carboxylic acid (PubChem CID 68835039) has the molecular formula C25H24Cl2N2O8S2 and a molecular weight of 615.51 g/mol. Its IUPAC name is 3-(carboxymethoxy)-5-[3-[[1-(3,5-dichloro-2-hydroxyphenyl)sulfonylpiperidin-4-yl]amino]phenyl]-4-methylthiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-(carboxymethoxy)-5-[3-[[1-(3,5-dichloro-2-hydroxyphenyl)sulfonylpiperidin-4-yl]amino]phenyl]-4-methylthiophene-2-carboxylic acid
• PubChem CID: 68835039
• Molecular Formula: C25H24Cl2N2O8S2
• Molecular Weight: 615.51 g/mol
• Exact Mass: 614.04
• IUPAC Name: 3-(carboxymethoxy)-5-[3-[[1-(3,5-dichloro-2-hydroxyphenyl)sulfonylpiperidin-4-yl]amino]phenyl]-4-methylthiophene-2-carboxylic acid
• SMILES: Cc1c(-c2cccc(NC3CCN(S(=O)(=O)c4cc(Cl)cc(Cl)c4O)CC3)c2)sc(C(=O)O)c1OCC(=O)O
• InChI: InChI=1S/C25H24Cl2N2O8S2/c1-13-22(37-12-20(30)31)24(25(33)34)38-23(13)14-3-2-4-17(9-14)28-16-5-7-29(8-6-16)39(35,36)19-11-15(26)10-18(27)21(19)32/h2-4,9-11,16,28,32H,5-8,12H2,1H3,(H,30,31)(H,33,34)
• InChIKey: RPWQPAMLYDLNCI-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 153.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.51
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulfonamide_A(43)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(carboxymethoxy)-5-[3-[[1-(3,5-dichloro-2-hydroxyphenyl)sulfonylpiperidin-4-yl]amino]phenyl]-4-methylthiophene-2-carboxylic acid?

The IUPAC name of 3-(carboxymethoxy)-5-[3-[[1-(3,5-dichloro-2-hydroxyphenyl)sulfonylpiperidin-4-yl]amino]phenyl]-4-methylthiophene-2-carboxylic acid (CID 68835039) is 3-(carboxymethoxy)-5-[3-[[1-(3,5-dichloro-2-hydroxyphenyl)sulfonylpiperidin-4-yl]amino]phenyl]-4-methylthiophene-2-carboxylic acid.

What is the SMILES notation for 3-(carboxymethoxy)-5-[3-[[1-(3,5-dichloro-2-hydroxyphenyl)sulfonylpiperidin-4-yl]amino]phenyl]-4-methylthiophene-2-carboxylic acid?

The canonical SMILES for 3-(carboxymethoxy)-5-[3-[[1-(3,5-dichloro-2-hydroxyphenyl)sulfonylpiperidin-4-yl]amino]phenyl]-4-methylthiophene-2-carboxylic acid is Cc1c(-c2cccc(NC3CCN(S(=O)(=O)c4cc(Cl)cc(Cl)c4O)CC3)c2)sc(C(=O)O)c1OCC(=O)O.

What is the InChIKey of 3-(carboxymethoxy)-5-[3-[[1-(3,5-dichloro-2-hydroxyphenyl)sulfonylpiperidin-4-yl]amino]phenyl]-4-methylthiophene-2-carboxylic acid?

The InChIKey is RPWQPAMLYDLNCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Cl2N2O8S2/c1-13-22(37-12-20(30)31)24(25(33)34)38-23(13)14-3-2-4-17(9-14)28-16-5-7-29(8-6-16)39(35,36)19-11-15(26)10-18(27)21(19)32/h2-4,9-11,16,28,32H,5-8,12H2,1H3,(H,30,31)(H,33,34).

What are the key properties of 3-(carboxymethoxy)-5-[3-[[1-(3,5-dichloro-2-hydroxyphenyl)sulfonylpiperidin-4-yl]amino]phenyl]-4-methylthiophene-2-carboxylic acid?

3-(carboxymethoxy)-5-[3-[[1-(3,5-dichloro-2-hydroxyphenyl)sulfonylpiperidin-4-yl]amino]phenyl]-4-methylthiophene-2-carboxylic acid has a molecular weight of 615.51 g/mol, XLogP of 5.16, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(carboxymethoxy)-5-[3-[[1-(3,5-dichloro-2-hydroxyphenyl)sulfonylpiperidin-4-yl]amino]phenyl]-4-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 68835039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).