1-[[[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]amino]methyl]cyclopropane-1-carboxylic acid

C23H21F3N4O4S — CID 155046816

About 1-[[[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]amino]methyl]cyclopropane-1-carboxylic acid

1-[[[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]amino]methyl]cyclopropane-1-carboxylic acid (PubChem CID 155046816) has the molecular formula C23H21F3N4O4S and a molecular weight of 506.51 g/mol. Its IUPAC name is 1-[[[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]amino]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]amino]methyl]cyclopropane-1-carboxylic acid
• PubChem CID: 155046816
• Molecular Formula: C23H21F3N4O4S
• Molecular Weight: 506.51 g/mol
• Exact Mass: 506.12
• IUPAC Name: 1-[[[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]amino]methyl]cyclopropane-1-carboxylic acid
• SMILES: Cc1ccccc1-c1nc(NS(=O)(=O)c2cccc(NCC3(C(=O)O)CC3)n2)ccc1C(F)(F)F
• InChI: InChI=1S/C23H21F3N4O4S/c1-14-5-2-3-6-15(14)20-16(23(24,25)26)9-10-18(29-20)30-35(33,34)19-8-4-7-17(28-19)27-13-22(11-12-22)21(31)32/h2-10H,11-13H2,1H3,(H,27,28)(H,29,30)(H,31,32)
• InChIKey: BTIQZYJNXQVPMM-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 121.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.51
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[[[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]amino]methyl]cyclopropane-1-carboxylic acid?

The IUPAC name of 1-[[[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]amino]methyl]cyclopropane-1-carboxylic acid (CID 155046816) is 1-[[[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]amino]methyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[[[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]amino]methyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[[[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]amino]methyl]cyclopropane-1-carboxylic acid is Cc1ccccc1-c1nc(NS(=O)(=O)c2cccc(NCC3(C(=O)O)CC3)n2)ccc1C(F)(F)F.

What is the InChIKey of 1-[[[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]amino]methyl]cyclopropane-1-carboxylic acid?

The InChIKey is BTIQZYJNXQVPMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O4S/c1-14-5-2-3-6-15(14)20-16(23(24,25)26)9-10-18(29-20)30-35(33,34)19-8-4-7-17(28-19)27-13-22(11-12-22)21(31)32/h2-10H,11-13H2,1H3,(H,27,28)(H,29,30)(H,31,32).

What are the key properties of 1-[[[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]amino]methyl]cyclopropane-1-carboxylic acid?

1-[[[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]amino]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 506.51 g/mol, XLogP of 4.55, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]amino]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 155046816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).