3-(2-amino-6-cyano-1H-benzimidazol-4-yl)-N,N-bis[(4-methoxyphenyl)methyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-6-(trifluoromethyl)benzenesulfonamide

C40H34F3N9O5S — CID 118257408

About 3-(2-amino-6-cyano-1H-benzimidazol-4-yl)-N,N-bis[(4-methoxyphenyl)methyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-6-(trifluoromethyl)benzenesulfonamide

3-(2-amino-6-cyano-1H-benzimidazol-4-yl)-N,N-bis[(4-methoxyphenyl)methyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-6-(trifluoromethyl)benzenesulfonamide (PubChem CID 118257408) has the molecular formula C40H34F3N9O5S and a molecular weight of 809.83 g/mol. Its IUPAC name is 3-(2-amino-6-cyano-1H-benzimidazol-4-yl)-N,N-bis[(4-methoxyphenyl)methyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-6-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

• Compound Name: 3-(2-amino-6-cyano-1H-benzimidazol-4-yl)-N,N-bis[(4-methoxyphenyl)methyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-6-(trifluoromethyl)benzenesulfonamide
• PubChem CID: 118257408
• Molecular Formula: C40H34F3N9O5S
• Molecular Weight: 809.83 g/mol
• Exact Mass: 809.24
• IUPAC Name: 3-(2-amino-6-cyano-1H-benzimidazol-4-yl)-N,N-bis[(4-methoxyphenyl)methyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-6-(trifluoromethyl)benzenesulfonamide
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(C(F)(F)F)ccc(-c3cc(C#N)cc4[nH]c(N)nc34)c2-c2nnnn2Cc2ccc(OC)cc2)cc1
• InChI: InChI=1S/C40H34F3N9O5S/c1-55-28-10-4-24(5-11-28)21-51(22-25-6-12-29(56-2)13-7-25)58(53,54)37-33(40(41,42)43)17-16-31(32-18-27(20-44)19-34-36(32)47-39(45)46-34)35(37)38-48-49-50-52(38)23-26-8-14-30(57-3)15-9-26/h4-19H,21-23H2,1-3H3,(H3,45,46,47)
• InChIKey: BEMFOKURUFDJPK-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 187.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	809.83
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-6-cyano-1H-benzimidazol-4-yl)-N,N-bis[(4-methoxyphenyl)methyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-6-(trifluoromethyl)benzenesulfonamide?

The IUPAC name of 3-(2-amino-6-cyano-1H-benzimidazol-4-yl)-N,N-bis[(4-methoxyphenyl)methyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-6-(trifluoromethyl)benzenesulfonamide (CID 118257408) is 3-(2-amino-6-cyano-1H-benzimidazol-4-yl)-N,N-bis[(4-methoxyphenyl)methyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-6-(trifluoromethyl)benzenesulfonamide.

What is the SMILES notation for 3-(2-amino-6-cyano-1H-benzimidazol-4-yl)-N,N-bis[(4-methoxyphenyl)methyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-6-(trifluoromethyl)benzenesulfonamide?

The canonical SMILES for 3-(2-amino-6-cyano-1H-benzimidazol-4-yl)-N,N-bis[(4-methoxyphenyl)methyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-6-(trifluoromethyl)benzenesulfonamide is COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(C(F)(F)F)ccc(-c3cc(C#N)cc4[nH]c(N)nc34)c2-c2nnnn2Cc2ccc(OC)cc2)cc1.

What is the InChIKey of 3-(2-amino-6-cyano-1H-benzimidazol-4-yl)-N,N-bis[(4-methoxyphenyl)methyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-6-(trifluoromethyl)benzenesulfonamide?

The InChIKey is BEMFOKURUFDJPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H34F3N9O5S/c1-55-28-10-4-24(5-11-28)21-51(22-25-6-12-29(56-2)13-7-25)58(53,54)37-33(40(41,42)43)17-16-31(32-18-27(20-44)19-34-36(32)47-39(45)46-34)35(37)38-48-49-50-52(38)23-26-8-14-30(57-3)15-9-26/h4-19H,21-23H2,1-3H3,(H3,45,46,47).

What are the key properties of 3-(2-amino-6-cyano-1H-benzimidazol-4-yl)-N,N-bis[(4-methoxyphenyl)methyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-6-(trifluoromethyl)benzenesulfonamide?

3-(2-amino-6-cyano-1H-benzimidazol-4-yl)-N,N-bis[(4-methoxyphenyl)methyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-6-(trifluoromethyl)benzenesulfonamide has a molecular weight of 809.83 g/mol, XLogP of 6.82, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-amino-6-cyano-1H-benzimidazol-4-yl)-N,N-bis[(4-methoxyphenyl)methyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-6-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 118257408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).