N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-3-methyl-1,2-oxazole-4-sulfonamide;2,2,2-trifluoroacetaldehyde

C24H20ClF3N6O4S — CID 159430743

About N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-3-methyl-1,2-oxazole-4-sulfonamide;2,2,2-trifluoroacetaldehyde

N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-3-methyl-1,2-oxazole-4-sulfonamide;2,2,2-trifluoroacetaldehyde (PubChem CID 159430743) has the molecular formula C24H20ClF3N6O4S and a molecular weight of 580.98 g/mol. Its IUPAC name is N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-3-methyl-1,2-oxazole-4-sulfonamide;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-3-methyl-1,2-oxazole-4-sulfonamide;2,2,2-trifluoroacetaldehyde
• PubChem CID: 159430743
• Molecular Formula: C24H20ClF3N6O4S
• Molecular Weight: 580.98 g/mol
• Exact Mass: 580.09
• IUPAC Name: N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-3-methyl-1,2-oxazole-4-sulfonamide;2,2,2-trifluoroacetaldehyde
• SMILES: Cc1nocc1S(=O)(=O)Nc1ccc2cc1CCc1cccc(c1)Nc1ncc(Cl)c(n1)N2.O=CC(F)(F)F
• InChI: InChI=1S/C22H19ClN6O3S.C2HF3O/c1-13-20(12-32-28-13)33(30,31)29-19-8-7-17-10-15(19)6-5-14-3-2-4-16(9-14)26-22-24-11-18(23)21(25-17)27-22;3-2(4,5)1-6/h2-4,7-12,29H,5-6H2,1H3,(H2,24,25,26,27);1H
• InChIKey: LQYKUYXWVKLSOW-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 139.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.98
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-3-methyl-1,2-oxazole-4-sulfonamide;2,2,2-trifluoroacetaldehyde?

The IUPAC name of N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-3-methyl-1,2-oxazole-4-sulfonamide;2,2,2-trifluoroacetaldehyde (CID 159430743) is N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-3-methyl-1,2-oxazole-4-sulfonamide;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-3-methyl-1,2-oxazole-4-sulfonamide;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-3-methyl-1,2-oxazole-4-sulfonamide;2,2,2-trifluoroacetaldehyde is Cc1nocc1S(=O)(=O)Nc1ccc2cc1CCc1cccc(c1)Nc1ncc(Cl)c(n1)N2.O=CC(F)(F)F.

What is the InChIKey of N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-3-methyl-1,2-oxazole-4-sulfonamide;2,2,2-trifluoroacetaldehyde?

The InChIKey is LQYKUYXWVKLSOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN6O3S.C2HF3O/c1-13-20(12-32-28-13)33(30,31)29-19-8-7-17-10-15(19)6-5-14-3-2-4-16(9-14)26-22-24-11-18(23)21(25-17)27-22;3-2(4,5)1-6/h2-4,7-12,29H,5-6H2,1H3,(H2,24,25,26,27);1H.

What are the key properties of N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-3-methyl-1,2-oxazole-4-sulfonamide;2,2,2-trifluoroacetaldehyde?

N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-3-methyl-1,2-oxazole-4-sulfonamide;2,2,2-trifluoroacetaldehyde has a molecular weight of 580.98 g/mol, XLogP of 5.56, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-3-methyl-1,2-oxazole-4-sulfonamide;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 159430743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).