3-(2-amino-7-methyl-3H-benzimidazol-4-yl)-N,N-bis[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-6-(trifluoromethyl)benzenesulfonamide

C40H37F3N8O5S — CID 118257148

About 3-(2-amino-7-methyl-3H-benzimidazol-4-yl)-N,N-bis[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-6-(trifluoromethyl)benzenesulfonamide

3-(2-amino-7-methyl-3H-benzimidazol-4-yl)-N,N-bis[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-6-(trifluoromethyl)benzenesulfonamide (PubChem CID 118257148) has the molecular formula C40H37F3N8O5S and a molecular weight of 798.85 g/mol. Its IUPAC name is 3-(2-amino-7-methyl-3H-benzimidazol-4-yl)-N,N-bis[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-6-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

• Compound Name: 3-(2-amino-7-methyl-3H-benzimidazol-4-yl)-N,N-bis[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-6-(trifluoromethyl)benzenesulfonamide
• PubChem CID: 118257148
• Molecular Formula: C40H37F3N8O5S
• Molecular Weight: 798.85 g/mol
• Exact Mass: 798.26
• IUPAC Name: 3-(2-amino-7-methyl-3H-benzimidazol-4-yl)-N,N-bis[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-6-(trifluoromethyl)benzenesulfonamide
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(C(F)(F)F)ccc(-c3ccc(C)c4nc(N)[nH]c34)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1
• InChI: InChI=1S/C40H37F3N8O5S/c1-24-5-18-32(36-35(24)45-39(44)46-36)31-19-20-33(40(41,42)43)37(34(31)38-47-49-51(48-38)23-27-10-16-30(56-4)17-11-27)57(52,53)50(21-25-6-12-28(54-2)13-7-25)22-26-8-14-29(55-3)15-9-26/h5-20H,21-23H2,1-4H3,(H3,44,45,46)
• InChIKey: RAKQFERSBAEYDR-UHFFFAOYSA-N
• XLogP: 7.26
• TPSA: 163.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	798.85
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-7-methyl-3H-benzimidazol-4-yl)-N,N-bis[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-6-(trifluoromethyl)benzenesulfonamide?

The IUPAC name of 3-(2-amino-7-methyl-3H-benzimidazol-4-yl)-N,N-bis[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-6-(trifluoromethyl)benzenesulfonamide (CID 118257148) is 3-(2-amino-7-methyl-3H-benzimidazol-4-yl)-N,N-bis[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-6-(trifluoromethyl)benzenesulfonamide.

What is the SMILES notation for 3-(2-amino-7-methyl-3H-benzimidazol-4-yl)-N,N-bis[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-6-(trifluoromethyl)benzenesulfonamide?

The canonical SMILES for 3-(2-amino-7-methyl-3H-benzimidazol-4-yl)-N,N-bis[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-6-(trifluoromethyl)benzenesulfonamide is COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(C(F)(F)F)ccc(-c3ccc(C)c4nc(N)[nH]c34)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1.

What is the InChIKey of 3-(2-amino-7-methyl-3H-benzimidazol-4-yl)-N,N-bis[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-6-(trifluoromethyl)benzenesulfonamide?

The InChIKey is RAKQFERSBAEYDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H37F3N8O5S/c1-24-5-18-32(36-35(24)45-39(44)46-36)31-19-20-33(40(41,42)43)37(34(31)38-47-49-51(48-38)23-27-10-16-30(56-4)17-11-27)57(52,53)50(21-25-6-12-28(54-2)13-7-25)22-26-8-14-29(55-3)15-9-26/h5-20H,21-23H2,1-4H3,(H3,44,45,46).

What are the key properties of 3-(2-amino-7-methyl-3H-benzimidazol-4-yl)-N,N-bis[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-6-(trifluoromethyl)benzenesulfonamide?

3-(2-amino-7-methyl-3H-benzimidazol-4-yl)-N,N-bis[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-6-(trifluoromethyl)benzenesulfonamide has a molecular weight of 798.85 g/mol, XLogP of 7.26, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-amino-7-methyl-3H-benzimidazol-4-yl)-N,N-bis[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-6-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 118257148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).