4-[(4-cyclohexylphenyl)methyl-[1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-3-carbonyl]amino]-2-phenylmethoxybenzoyl chloride

C37H32ClF5N2O5S — CID 135242154

About 4-[(4-cyclohexylphenyl)methyl-[1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-3-carbonyl]amino]-2-phenylmethoxybenzoyl chloride

4-[(4-cyclohexylphenyl)methyl-[1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-3-carbonyl]amino]-2-phenylmethoxybenzoyl chloride (PubChem CID 135242154) has the molecular formula C37H32ClF5N2O5S and a molecular weight of 747.18 g/mol. Its IUPAC name is 4-[(4-cyclohexylphenyl)methyl-[1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-3-carbonyl]amino]-2-phenylmethoxybenzoyl chloride.

Molecular Properties

• Compound Name: 4-[(4-cyclohexylphenyl)methyl-[1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-3-carbonyl]amino]-2-phenylmethoxybenzoyl chloride
• PubChem CID: 135242154
• Molecular Formula: C37H32ClF5N2O5S
• Molecular Weight: 747.18 g/mol
• Exact Mass: 746.16
• IUPAC Name: 4-[(4-cyclohexylphenyl)methyl-[1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-3-carbonyl]amino]-2-phenylmethoxybenzoyl chloride
• SMILES: O=C(Cl)c1ccc(N(Cc2ccc(C3CCCCC3)cc2)C(=O)C2CN(S(=O)(=O)c3c(F)c(F)c(F)c(F)c3F)C2)cc1OCc1ccccc1
• InChI: InChI=1S/C37H32ClF5N2O5S/c38-36(46)28-16-15-27(17-29(28)50-21-23-7-3-1-4-8-23)45(18-22-11-13-25(14-12-22)24-9-5-2-6-10-24)37(47)26-19-44(20-26)51(48,49)35-33(42)31(40)30(39)32(41)34(35)43/h1,3-4,7-8,11-17,24,26H,2,5-6,9-10,18-21H2
• InChIKey: YPKXKORTGDNNDQ-UHFFFAOYSA-N
• XLogP: 8.24
• TPSA: 83.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.18
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(4-cyclohexylphenyl)methyl-[1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-3-carbonyl]amino]-2-phenylmethoxybenzoyl chloride?

The IUPAC name of 4-[(4-cyclohexylphenyl)methyl-[1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-3-carbonyl]amino]-2-phenylmethoxybenzoyl chloride (CID 135242154) is 4-[(4-cyclohexylphenyl)methyl-[1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-3-carbonyl]amino]-2-phenylmethoxybenzoyl chloride.

What is the SMILES notation for 4-[(4-cyclohexylphenyl)methyl-[1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-3-carbonyl]amino]-2-phenylmethoxybenzoyl chloride?

The canonical SMILES for 4-[(4-cyclohexylphenyl)methyl-[1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-3-carbonyl]amino]-2-phenylmethoxybenzoyl chloride is O=C(Cl)c1ccc(N(Cc2ccc(C3CCCCC3)cc2)C(=O)C2CN(S(=O)(=O)c3c(F)c(F)c(F)c(F)c3F)C2)cc1OCc1ccccc1.

What is the InChIKey of 4-[(4-cyclohexylphenyl)methyl-[1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-3-carbonyl]amino]-2-phenylmethoxybenzoyl chloride?

The InChIKey is YPKXKORTGDNNDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32ClF5N2O5S/c38-36(46)28-16-15-27(17-29(28)50-21-23-7-3-1-4-8-23)45(18-22-11-13-25(14-12-22)24-9-5-2-6-10-24)37(47)26-19-44(20-26)51(48,49)35-33(42)31(40)30(39)32(41)34(35)43/h1,3-4,7-8,11-17,24,26H,2,5-6,9-10,18-21H2.

What are the key properties of 4-[(4-cyclohexylphenyl)methyl-[1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-3-carbonyl]amino]-2-phenylmethoxybenzoyl chloride?

4-[(4-cyclohexylphenyl)methyl-[1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-3-carbonyl]amino]-2-phenylmethoxybenzoyl chloride has a molecular weight of 747.18 g/mol, XLogP of 8.24, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-cyclohexylphenyl)methyl-[1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-3-carbonyl]amino]-2-phenylmethoxybenzoyl chloride is sourced from PubChem (CID 135242154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).