3-[4-(4-amino-1-methanimidoylpiperidin-4-yl)phenyl]-N-[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-6-(trifluoromethyl)benzenesulfonamide

C36H37F3N8O4S — CID 118257243

About 3-[4-(4-amino-1-methanimidoylpiperidin-4-yl)phenyl]-N-[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-6-(trifluoromethyl)benzenesulfonamide

3-[4-(4-amino-1-methanimidoylpiperidin-4-yl)phenyl]-N-[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-6-(trifluoromethyl)benzenesulfonamide (PubChem CID 118257243) has the molecular formula C36H37F3N8O4S and a molecular weight of 734.81 g/mol. Its IUPAC name is 3-[4-(4-amino-1-methanimidoylpiperidin-4-yl)phenyl]-N-[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-6-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

• Compound Name: 3-[4-(4-amino-1-methanimidoylpiperidin-4-yl)phenyl]-N-[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-6-(trifluoromethyl)benzenesulfonamide
• PubChem CID: 118257243
• Molecular Formula: C36H37F3N8O4S
• Molecular Weight: 734.81 g/mol
• Exact Mass: 734.26
• IUPAC Name: 3-[4-(4-amino-1-methanimidoylpiperidin-4-yl)phenyl]-N-[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-6-(trifluoromethyl)benzenesulfonamide
• SMILES: [H]/N=C/N1CCC(N)(c2ccc(-c3ccc(C(F)(F)F)c(S(=O)(=O)NCc4ccc(OC)cc4)c3-c3nnn(Cc4ccc(OC)cc4)n3)cc2)CC1
• InChI: InChI=1S/C36H37F3N8O4S/c1-50-28-11-3-24(4-12-28)21-42-52(48,49)33-31(36(37,38)39)16-15-30(26-7-9-27(10-8-26)35(41)17-19-46(23-40)20-18-35)32(33)34-43-45-47(44-34)22-25-5-13-29(51-2)14-6-25/h3-16,23,40,42H,17-22,41H2,1-2H3/b40-23+
• InChIKey: RDWSAVBUZADMFE-ZXTCRCEHSA-N
• XLogP: 5.43
• TPSA: 161.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.81
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	3
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 3-[4-(4-amino-1-methanimidoylpiperidin-4-yl)phenyl]-N-[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-6-(trifluoromethyl)benzenesulfonamide?

The IUPAC name of 3-[4-(4-amino-1-methanimidoylpiperidin-4-yl)phenyl]-N-[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-6-(trifluoromethyl)benzenesulfonamide (CID 118257243) is 3-[4-(4-amino-1-methanimidoylpiperidin-4-yl)phenyl]-N-[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-6-(trifluoromethyl)benzenesulfonamide.

What is the SMILES notation for 3-[4-(4-amino-1-methanimidoylpiperidin-4-yl)phenyl]-N-[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-6-(trifluoromethyl)benzenesulfonamide?

The canonical SMILES for 3-[4-(4-amino-1-methanimidoylpiperidin-4-yl)phenyl]-N-[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-6-(trifluoromethyl)benzenesulfonamide is [H]/N=C/N1CCC(N)(c2ccc(-c3ccc(C(F)(F)F)c(S(=O)(=O)NCc4ccc(OC)cc4)c3-c3nnn(Cc4ccc(OC)cc4)n3)cc2)CC1.

What is the InChIKey of 3-[4-(4-amino-1-methanimidoylpiperidin-4-yl)phenyl]-N-[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-6-(trifluoromethyl)benzenesulfonamide?

The InChIKey is RDWSAVBUZADMFE-ZXTCRCEHSA-N. The full InChI is InChI=1S/C36H37F3N8O4S/c1-50-28-11-3-24(4-12-28)21-42-52(48,49)33-31(36(37,38)39)16-15-30(26-7-9-27(10-8-26)35(41)17-19-46(23-40)20-18-35)32(33)34-43-45-47(44-34)22-25-5-13-29(51-2)14-6-25/h3-16,23,40,42H,17-22,41H2,1-2H3/b40-23+.

What are the key properties of 3-[4-(4-amino-1-methanimidoylpiperidin-4-yl)phenyl]-N-[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-6-(trifluoromethyl)benzenesulfonamide?

3-[4-(4-amino-1-methanimidoylpiperidin-4-yl)phenyl]-N-[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-6-(trifluoromethyl)benzenesulfonamide has a molecular weight of 734.81 g/mol, XLogP of 5.43, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(4-amino-1-methanimidoylpiperidin-4-yl)phenyl]-N-[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-6-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 118257243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).