methyl 4-[3-[(4-methoxyphenyl)methylsulfamoyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-(trifluoromethyl)phenyl]benzenecarboximidate

C32H29F3N6O5S — CID 118257265

About methyl 4-[3-[(4-methoxyphenyl)methylsulfamoyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-(trifluoromethyl)phenyl]benzenecarboximidate

methyl 4-[3-[(4-methoxyphenyl)methylsulfamoyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-(trifluoromethyl)phenyl]benzenecarboximidate (PubChem CID 118257265) has the molecular formula C32H29F3N6O5S and a molecular weight of 666.68 g/mol. Its IUPAC name is methyl 4-[3-[(4-methoxyphenyl)methylsulfamoyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-(trifluoromethyl)phenyl]benzenecarboximidate.

Molecular Properties

• Compound Name: methyl 4-[3-[(4-methoxyphenyl)methylsulfamoyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-(trifluoromethyl)phenyl]benzenecarboximidate
• PubChem CID: 118257265
• Molecular Formula: C32H29F3N6O5S
• Molecular Weight: 666.68 g/mol
• Exact Mass: 666.19
• IUPAC Name: methyl 4-[3-[(4-methoxyphenyl)methylsulfamoyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-(trifluoromethyl)phenyl]benzenecarboximidate
• SMILES: [H]/N=C(\OC)c1ccc(-c2ccc(C(F)(F)F)c(S(=O)(=O)NCc3ccc(OC)cc3)c2-c2nnnn2Cc2ccc(OC)cc2)cc1
• InChI: InChI=1S/C32H29F3N6O5S/c1-44-24-12-4-20(5-13-24)18-37-47(42,43)29-27(32(33,34)35)17-16-26(22-8-10-23(11-9-22)30(36)46-3)28(29)31-38-39-40-41(31)19-21-6-14-25(45-2)15-7-21/h4-17,36-37H,18-19H2,1-3H3/b36-30-
• InChIKey: JBZCFEUSTGZDAS-BBTNWVSFSA-N
• XLogP: 5.54
• TPSA: 141.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.68
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[(4-methoxyphenyl)methylsulfamoyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-(trifluoromethyl)phenyl]benzenecarboximidate?

The IUPAC name of methyl 4-[3-[(4-methoxyphenyl)methylsulfamoyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-(trifluoromethyl)phenyl]benzenecarboximidate (CID 118257265) is methyl 4-[3-[(4-methoxyphenyl)methylsulfamoyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-(trifluoromethyl)phenyl]benzenecarboximidate.

What is the SMILES notation for methyl 4-[3-[(4-methoxyphenyl)methylsulfamoyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-(trifluoromethyl)phenyl]benzenecarboximidate?

The canonical SMILES for methyl 4-[3-[(4-methoxyphenyl)methylsulfamoyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-(trifluoromethyl)phenyl]benzenecarboximidate is [H]/N=C(\OC)c1ccc(-c2ccc(C(F)(F)F)c(S(=O)(=O)NCc3ccc(OC)cc3)c2-c2nnnn2Cc2ccc(OC)cc2)cc1.

What is the InChIKey of methyl 4-[3-[(4-methoxyphenyl)methylsulfamoyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-(trifluoromethyl)phenyl]benzenecarboximidate?

The InChIKey is JBZCFEUSTGZDAS-BBTNWVSFSA-N. The full InChI is InChI=1S/C32H29F3N6O5S/c1-44-24-12-4-20(5-13-24)18-37-47(42,43)29-27(32(33,34)35)17-16-26(22-8-10-23(11-9-22)30(36)46-3)28(29)31-38-39-40-41(31)19-21-6-14-25(45-2)15-7-21/h4-17,36-37H,18-19H2,1-3H3/b36-30-.

What are the key properties of methyl 4-[3-[(4-methoxyphenyl)methylsulfamoyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-(trifluoromethyl)phenyl]benzenecarboximidate?

methyl 4-[3-[(4-methoxyphenyl)methylsulfamoyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-(trifluoromethyl)phenyl]benzenecarboximidate has a molecular weight of 666.68 g/mol, XLogP of 5.54, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[3-[(4-methoxyphenyl)methylsulfamoyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-(trifluoromethyl)phenyl]benzenecarboximidate is sourced from PubChem (CID 118257265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).