1-[1-[2-[(2-methylphenyl)sulfonylamino]-3,4-dioxocyclobuten-1-yl]piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea

C24H23F3N4O5S — CID 176900418

About 1-[1-[2-[(2-methylphenyl)sulfonylamino]-3,4-dioxocyclobuten-1-yl]piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea

1-[1-[2-[(2-methylphenyl)sulfonylamino]-3,4-dioxocyclobuten-1-yl]piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 176900418) has the molecular formula C24H23F3N4O5S and a molecular weight of 536.53 g/mol. Its IUPAC name is 1-[1-[2-[(2-methylphenyl)sulfonylamino]-3,4-dioxocyclobuten-1-yl]piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[1-[2-[(2-methylphenyl)sulfonylamino]-3,4-dioxocyclobuten-1-yl]piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea
• PubChem CID: 176900418
• Molecular Formula: C24H23F3N4O5S
• Molecular Weight: 536.53 g/mol
• Exact Mass: 536.13
• IUPAC Name: 1-[1-[2-[(2-methylphenyl)sulfonylamino]-3,4-dioxocyclobuten-1-yl]piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea
• SMILES: Cc1ccccc1S(=O)(=O)Nc1c(N2CCC(NC(=O)Nc3ccc(C(F)(F)F)cc3)CC2)c(=O)c1=O
• InChI: InChI=1S/C24H23F3N4O5S/c1-14-4-2-3-5-18(14)37(35,36)30-19-20(22(33)21(19)32)31-12-10-17(11-13-31)29-23(34)28-16-8-6-15(7-9-16)24(25,26)27/h2-9,17,30H,10-13H2,1H3,(H2,28,29,34)
• InChIKey: GYGQQYQUPZORKB-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 124.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.53
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-[(2-methylphenyl)sulfonylamino]-3,4-dioxocyclobuten-1-yl]piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[1-[2-[(2-methylphenyl)sulfonylamino]-3,4-dioxocyclobuten-1-yl]piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea (CID 176900418) is 1-[1-[2-[(2-methylphenyl)sulfonylamino]-3,4-dioxocyclobuten-1-yl]piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[1-[2-[(2-methylphenyl)sulfonylamino]-3,4-dioxocyclobuten-1-yl]piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[1-[2-[(2-methylphenyl)sulfonylamino]-3,4-dioxocyclobuten-1-yl]piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea is Cc1ccccc1S(=O)(=O)Nc1c(N2CCC(NC(=O)Nc3ccc(C(F)(F)F)cc3)CC2)c(=O)c1=O.

What is the InChIKey of 1-[1-[2-[(2-methylphenyl)sulfonylamino]-3,4-dioxocyclobuten-1-yl]piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea?

The InChIKey is GYGQQYQUPZORKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N4O5S/c1-14-4-2-3-5-18(14)37(35,36)30-19-20(22(33)21(19)32)31-12-10-17(11-13-31)29-23(34)28-16-8-6-15(7-9-16)24(25,26)27/h2-9,17,30H,10-13H2,1H3,(H2,28,29,34).

What are the key properties of 1-[1-[2-[(2-methylphenyl)sulfonylamino]-3,4-dioxocyclobuten-1-yl]piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea?

1-[1-[2-[(2-methylphenyl)sulfonylamino]-3,4-dioxocyclobuten-1-yl]piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 536.53 g/mol, XLogP of 3.20, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[2-[(2-methylphenyl)sulfonylamino]-3,4-dioxocyclobuten-1-yl]piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 176900418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).