N-(5-amino-1H-1,2,4-triazol-3-yl)-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluorobenzamide

C26H24Cl2FN7O3S — CID 44815804

About N-(5-amino-1H-1,2,4-triazol-3-yl)-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluorobenzamide

N-(5-amino-1H-1,2,4-triazol-3-yl)-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluorobenzamide (PubChem CID 44815804) has the molecular formula C26H24Cl2FN7O3S and a molecular weight of 604.50 g/mol. Its IUPAC name is N-(5-amino-1H-1,2,4-triazol-3-yl)-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluorobenzamide.

Molecular Properties

• Compound Name: N-(5-amino-1H-1,2,4-triazol-3-yl)-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluorobenzamide
• PubChem CID: 44815804
• Molecular Formula: C26H24Cl2FN7O3S
• Molecular Weight: 604.50 g/mol
• Exact Mass: 603.10
• IUPAC Name: N-(5-amino-1H-1,2,4-triazol-3-yl)-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluorobenzamide
• SMILES: CS(=O)(=O)N(c1cc(F)cc(C(=O)Nc2n[nH]c(N)n2)c1)C1CN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C26H24Cl2FN7O3S/c1-40(38,39)36(21-11-17(10-20(29)12-21)24(37)31-26-32-25(30)33-34-26)22-13-35(14-22)23(15-2-6-18(27)7-3-15)16-4-8-19(28)9-5-16/h2-12,22-23H,13-14H2,1H3,(H4,30,31,32,33,34,37)
• InChIKey: MIHIPVPXAUZNLM-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 137.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.50
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(5-amino-1H-1,2,4-triazol-3-yl)-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluorobenzamide?

The IUPAC name of N-(5-amino-1H-1,2,4-triazol-3-yl)-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluorobenzamide (CID 44815804) is N-(5-amino-1H-1,2,4-triazol-3-yl)-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluorobenzamide.

What is the SMILES notation for N-(5-amino-1H-1,2,4-triazol-3-yl)-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluorobenzamide?

The canonical SMILES for N-(5-amino-1H-1,2,4-triazol-3-yl)-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluorobenzamide is CS(=O)(=O)N(c1cc(F)cc(C(=O)Nc2n[nH]c(N)n2)c1)C1CN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1.

What is the InChIKey of N-(5-amino-1H-1,2,4-triazol-3-yl)-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluorobenzamide?

The InChIKey is MIHIPVPXAUZNLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Cl2FN7O3S/c1-40(38,39)36(21-11-17(10-20(29)12-21)24(37)31-26-32-25(30)33-34-26)22-13-35(14-22)23(15-2-6-18(27)7-3-15)16-4-8-19(28)9-5-16/h2-12,22-23H,13-14H2,1H3,(H4,30,31,32,33,34,37).

What are the key properties of N-(5-amino-1H-1,2,4-triazol-3-yl)-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluorobenzamide?

N-(5-amino-1H-1,2,4-triazol-3-yl)-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluorobenzamide has a molecular weight of 604.50 g/mol, XLogP of 4.32, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-amino-1H-1,2,4-triazol-3-yl)-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluorobenzamide is sourced from PubChem (CID 44815804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).