2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]sulfamoyl]ethylcarbamic acid

C24H23ClF3N7O6S — CID 123616742

About 2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]sulfamoyl]ethylcarbamic acid

2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]sulfamoyl]ethylcarbamic acid (PubChem CID 123616742) has the molecular formula C24H23ClF3N7O6S and a molecular weight of 630.01 g/mol. Its IUPAC name is 2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]sulfamoyl]ethylcarbamic acid.

Molecular Properties

• Compound Name: 2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]sulfamoyl]ethylcarbamic acid
• PubChem CID: 123616742
• Molecular Formula: C24H23ClF3N7O6S
• Molecular Weight: 630.01 g/mol
• Exact Mass: 629.11
• IUPAC Name: 2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]sulfamoyl]ethylcarbamic acid
• SMILES: O=C(O)NCCS(=O)(=O)NC(=O)c1ccc(Nc2nc(NC3(c4ccc(Cl)cc4)CC3)nc(OCC(F)(F)F)n2)cc1
• InChI: InChI=1S/C24H23ClF3N7O6S/c25-16-5-3-15(4-6-16)23(9-10-23)34-20-31-19(32-21(33-20)41-13-24(26,27)28)30-17-7-1-14(2-8-17)18(36)35-42(39,40)12-11-29-22(37)38/h1-8,29H,9-13H2,(H,35,36)(H,37,38)(H2,30,31,32,33,34)
• InChIKey: SLFNOFQZRFAITG-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 184.53 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.01
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]sulfamoyl]ethylcarbamic acid?

The IUPAC name of 2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]sulfamoyl]ethylcarbamic acid (CID 123616742) is 2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]sulfamoyl]ethylcarbamic acid.

What is the SMILES notation for 2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]sulfamoyl]ethylcarbamic acid?

The canonical SMILES for 2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]sulfamoyl]ethylcarbamic acid is O=C(O)NCCS(=O)(=O)NC(=O)c1ccc(Nc2nc(NC3(c4ccc(Cl)cc4)CC3)nc(OCC(F)(F)F)n2)cc1.

What is the InChIKey of 2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]sulfamoyl]ethylcarbamic acid?

The InChIKey is SLFNOFQZRFAITG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClF3N7O6S/c25-16-5-3-15(4-6-16)23(9-10-23)34-20-31-19(32-21(33-20)41-13-24(26,27)28)30-17-7-1-14(2-8-17)18(36)35-42(39,40)12-11-29-22(37)38/h1-8,29H,9-13H2,(H,35,36)(H,37,38)(H2,30,31,32,33,34).

What are the key properties of 2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]sulfamoyl]ethylcarbamic acid?

2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]sulfamoyl]ethylcarbamic acid has a molecular weight of 630.01 g/mol, XLogP of 3.64, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]sulfamoyl]ethylcarbamic acid is sourced from PubChem (CID 123616742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).