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

C39H34F4N8O5S — CID 118257176

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

3-(2-amino-6-fluoro-1H-benzimidazol-4-yl)-N,N-bis[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-6-(trifluoromethyl)benzenesulfonamide (PubChem CID 118257176) has the molecular formula C39H34F4N8O5S and a molecular weight of 802.81 g/mol. Its IUPAC name is 3-(2-amino-6-fluoro-1H-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-6-fluoro-1H-benzimidazol-4-yl)-N,N-bis[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-6-(trifluoromethyl)benzenesulfonamide
• PubChem CID: 118257176
• Molecular Formula: C39H34F4N8O5S
• Molecular Weight: 802.81 g/mol
• Exact Mass: 802.23
• IUPAC Name: 3-(2-amino-6-fluoro-1H-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(-c3cc(F)cc4[nH]c(N)nc34)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1
• InChI: InChI=1S/C39H34F4N8O5S/c1-54-27-10-4-23(5-11-27)20-50(21-24-6-12-28(55-2)13-7-24)57(52,53)36-32(39(41,42)43)17-16-30(31-18-26(40)19-33-35(31)46-38(44)45-33)34(36)37-47-49-51(48-37)22-25-8-14-29(56-3)15-9-25/h4-19H,20-22H2,1-3H3,(H3,44,45,46)
• InChIKey: GHKAGFNFGQMIHS-UHFFFAOYSA-N
• XLogP: 7.09
• 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	802.81
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-6-fluoro-1H-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-6-fluoro-1H-benzimidazol-4-yl)-N,N-bis[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-6-(trifluoromethyl)benzenesulfonamide (CID 118257176) is 3-(2-amino-6-fluoro-1H-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-6-fluoro-1H-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-6-fluoro-1H-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(-c3cc(F)cc4[nH]c(N)nc34)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1.

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

The InChIKey is GHKAGFNFGQMIHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H34F4N8O5S/c1-54-27-10-4-23(5-11-27)20-50(21-24-6-12-28(55-2)13-7-24)57(52,53)36-32(39(41,42)43)17-16-30(31-18-26(40)19-33-35(31)46-38(44)45-33)34(36)37-47-49-51(48-37)22-25-8-14-29(56-3)15-9-25/h4-19H,20-22H2,1-3H3,(H3,44,45,46).

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

3-(2-amino-6-fluoro-1H-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 802.81 g/mol, XLogP of 7.09, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-amino-6-fluoro-1H-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 118257176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).