N-[3-chloro-4-[[3-oxo-4-(1-phenyltetrazol-5-yl)sulfanyl-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]phenyl]tetradecanamide

C36H40Cl4N8O2S — CID 54414135

About N-[3-chloro-4-[[3-oxo-4-(1-phenyltetrazol-5-yl)sulfanyl-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]phenyl]tetradecanamide

N-[3-chloro-4-[[3-oxo-4-(1-phenyltetrazol-5-yl)sulfanyl-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]phenyl]tetradecanamide (PubChem CID 54414135) has the molecular formula C36H40Cl4N8O2S and a molecular weight of 790.65 g/mol. Its IUPAC name is N-[3-chloro-4-[[3-oxo-4-(1-phenyltetrazol-5-yl)sulfanyl-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]phenyl]tetradecanamide.

Molecular Properties

• Compound Name: N-[3-chloro-4-[[3-oxo-4-(1-phenyltetrazol-5-yl)sulfanyl-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]phenyl]tetradecanamide
• PubChem CID: 54414135
• Molecular Formula: C36H40Cl4N8O2S
• Molecular Weight: 790.65 g/mol
• Exact Mass: 788.17
• IUPAC Name: N-[3-chloro-4-[[3-oxo-4-(1-phenyltetrazol-5-yl)sulfanyl-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]phenyl]tetradecanamide
• SMILES: CCCCCCCCCCCCCC(=O)Nc1ccc(Nc2[nH]n(-c3c(Cl)cc(Cl)cc3Cl)c(=O)c2Sc2nnnn2-c2ccccc2)c(Cl)c1
• InChI: InChI=1S/C36H40Cl4N8O2S/c1-2-3-4-5-6-7-8-9-10-11-15-18-31(49)41-25-19-20-30(27(38)23-25)42-34-33(51-36-43-45-46-47(36)26-16-13-12-14-17-26)35(50)48(44-34)32-28(39)21-24(37)22-29(32)40/h12-14,16-17,19-23,42,44H,2-11,15,18H2,1H3,(H,41,49)
• InChIKey: VWEIMRDLTOTQIU-UHFFFAOYSA-N
• XLogP: 11.29
• TPSA: 122.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.65
LogP ≤ 5	11.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[[3-oxo-4-(1-phenyltetrazol-5-yl)sulfanyl-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]phenyl]tetradecanamide?

The IUPAC name of N-[3-chloro-4-[[3-oxo-4-(1-phenyltetrazol-5-yl)sulfanyl-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]phenyl]tetradecanamide (CID 54414135) is N-[3-chloro-4-[[3-oxo-4-(1-phenyltetrazol-5-yl)sulfanyl-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]phenyl]tetradecanamide.

What is the SMILES notation for N-[3-chloro-4-[[3-oxo-4-(1-phenyltetrazol-5-yl)sulfanyl-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]phenyl]tetradecanamide?

The canonical SMILES for N-[3-chloro-4-[[3-oxo-4-(1-phenyltetrazol-5-yl)sulfanyl-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]phenyl]tetradecanamide is CCCCCCCCCCCCCC(=O)Nc1ccc(Nc2[nH]n(-c3c(Cl)cc(Cl)cc3Cl)c(=O)c2Sc2nnnn2-c2ccccc2)c(Cl)c1.

What is the InChIKey of N-[3-chloro-4-[[3-oxo-4-(1-phenyltetrazol-5-yl)sulfanyl-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]phenyl]tetradecanamide?

The InChIKey is VWEIMRDLTOTQIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40Cl4N8O2S/c1-2-3-4-5-6-7-8-9-10-11-15-18-31(49)41-25-19-20-30(27(38)23-25)42-34-33(51-36-43-45-46-47(36)26-16-13-12-14-17-26)35(50)48(44-34)32-28(39)21-24(37)22-29(32)40/h12-14,16-17,19-23,42,44H,2-11,15,18H2,1H3,(H,41,49).

What are the key properties of N-[3-chloro-4-[[3-oxo-4-(1-phenyltetrazol-5-yl)sulfanyl-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]phenyl]tetradecanamide?

N-[3-chloro-4-[[3-oxo-4-(1-phenyltetrazol-5-yl)sulfanyl-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]phenyl]tetradecanamide has a molecular weight of 790.65 g/mol, XLogP of 11.29, 19 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-[[3-oxo-4-(1-phenyltetrazol-5-yl)sulfanyl-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]phenyl]tetradecanamide is sourced from PubChem (CID 54414135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).