5-[(2-chlorophenyl)sulfonylamino]-2-[4-(2-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid

C27H24ClF3N2O6S — CID 146055466

About 5-[(2-chlorophenyl)sulfonylamino]-2-[4-(2-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid

5-[(2-chlorophenyl)sulfonylamino]-2-[4-(2-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 146055466) has the molecular formula C27H24ClF3N2O6S and a molecular weight of 597.01 g/mol. Its IUPAC name is 5-[(2-chlorophenyl)sulfonylamino]-2-[4-(2-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 5-[(2-chlorophenyl)sulfonylamino]-2-[4-(2-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 146055466
• Molecular Formula: C27H24ClF3N2O6S
• Molecular Weight: 597.01 g/mol
• Exact Mass: 596.10
• IUPAC Name: 5-[(2-chlorophenyl)sulfonylamino]-2-[4-(2-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
• SMILES: Cc1ccccc1C1=CCN(c2ccc(NS(=O)(=O)c3ccccc3Cl)cc2C(=O)O)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H23ClN2O4S.C2HF3O2/c1-17-6-2-3-7-20(17)18-12-14-28(15-13-18)23-11-10-19(16-21(23)25(29)30)27-33(31,32)24-9-5-4-8-22(24)26;3-2(4,5)1(6)7/h2-12,16,27H,13-15H2,1H3,(H,29,30);(H,6,7)
• InChIKey: JDKBLXLCHVMEEA-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 124.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.01
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chlorophenyl)sulfonylamino]-2-[4-(2-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 5-[(2-chlorophenyl)sulfonylamino]-2-[4-(2-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid (CID 146055466) is 5-[(2-chlorophenyl)sulfonylamino]-2-[4-(2-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 5-[(2-chlorophenyl)sulfonylamino]-2-[4-(2-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 5-[(2-chlorophenyl)sulfonylamino]-2-[4-(2-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid is Cc1ccccc1C1=CCN(c2ccc(NS(=O)(=O)c3ccccc3Cl)cc2C(=O)O)CC1.O=C(O)C(F)(F)F.

What is the InChIKey of 5-[(2-chlorophenyl)sulfonylamino]-2-[4-(2-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is JDKBLXLCHVMEEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN2O4S.C2HF3O2/c1-17-6-2-3-7-20(17)18-12-14-28(15-13-18)23-11-10-19(16-21(23)25(29)30)27-33(31,32)24-9-5-4-8-22(24)26;3-2(4,5)1(6)7/h2-12,16,27H,13-15H2,1H3,(H,29,30);(H,6,7).

What are the key properties of 5-[(2-chlorophenyl)sulfonylamino]-2-[4-(2-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid?

5-[(2-chlorophenyl)sulfonylamino]-2-[4-(2-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 597.01 g/mol, XLogP of 6.07, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2-chlorophenyl)sulfonylamino]-2-[4-(2-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146055466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).