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

C40H34F6N8O5S — CID 118257352

IUPAC3-[2-amino-6-(trifluoromethyl)-1H-benzimidazol-4-yl]-N,N-bis[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-6-(trifluoromethyl)benzenesulfonamide
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(C(F)(F)F)ccc(-c3cc(C(F)(F)F)cc4[nH]c(N)nc34)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1
InChIInChI=1S/C40H34F6N8O5S/c1-57-27-10-4-23(5-11-27)20-53(21-24-6-12-28(58-2)13-7-24)60(55,56)36-32(40(44,45)46)17-16-30(31-18-26(39(41,42)43)19-33-35(31)49-38(47)48-33)34(36)37-50-52-54(51-37)22-25-8-14-29(59-3)15-9-25/h4-19H,20-22H2,1-3H3,(H3,47,48,49)
InChIKeyXEZZHQXQGYLECR-UHFFFAOYSA-N
MW852.82 g/mol
LogP7.97
Rot. Bonds13

About 3-[2-amino-6-(trifluoromethyl)-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-(trifluoromethyl)-1H-benzimidazol-4-yl]-N,N-bis[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-6-(trifluoromethyl)benzenesulfonamide (PubChem CID 118257352) has the molecular formula C40H34F6N8O5S and a molecular weight of 852.82 g/mol. Its IUPAC name is 3-[2-amino-6-(trifluoromethyl)-1H-benzimidazol-4-yl]-N,N-bis[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-6-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-[2-amino-6-(trifluoromethyl)-1H-benzimidazol-4-yl]-N,N-bis[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-6-(trifluoromethyl)benzenesulfonamide
PubChem CID118257352
Molecular FormulaC40H34F6N8O5S
Molecular Weight852.82 g/mol
Exact Mass852.23
IUPAC Name3-[2-amino-6-(trifluoromethyl)-1H-benzimidazol-4-yl]-N,N-bis[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-6-(trifluoromethyl)benzenesulfonamide
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(C(F)(F)F)ccc(-c3cc(C(F)(F)F)cc4[nH]c(N)nc34)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1
InChIInChI=1S/C40H34F6N8O5S/c1-57-27-10-4-23(5-11-27)20-53(21-24-6-12-28(58-2)13-7-24)60(55,56)36-32(40(44,45)46)17-16-30(31-18-26(39(41,42)43)19-33-35(31)49-38(47)48-33)34(36)37-50-52-54(51-37)22-25-8-14-29(59-3)15-9-25/h4-19H,20-22H2,1-3H3,(H3,47,48,49)
InChIKeyXEZZHQXQGYLECR-UHFFFAOYSA-N
XLogP7.97
TPSA163.37 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500852.82
LogP ≤ 57.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-6-(trifluoromethyl)-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-(trifluoromethyl)-1H-benzimidazol-4-yl]-N,N-bis[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-6-(trifluoromethyl)benzenesulfonamide (CID 118257352) is 3-[2-amino-6-(trifluoromethyl)-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-(trifluoromethyl)-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-(trifluoromethyl)-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(C(F)(F)F)cc4[nH]c(N)nc34)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1.
What is the InChIKey of 3-[2-amino-6-(trifluoromethyl)-1H-benzimidazol-4-yl]-N,N-bis[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-6-(trifluoromethyl)benzenesulfonamide?
The InChIKey is XEZZHQXQGYLECR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H34F6N8O5S/c1-57-27-10-4-23(5-11-27)20-53(21-24-6-12-28(58-2)13-7-24)60(55,56)36-32(40(44,45)46)17-16-30(31-18-26(39(41,42)43)19-33-35(31)49-38(47)48-33)34(36)37-50-52-54(51-37)22-25-8-14-29(59-3)15-9-25/h4-19H,20-22H2,1-3H3,(H3,47,48,49).
What are the key properties of 3-[2-amino-6-(trifluoromethyl)-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-(trifluoromethyl)-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 852.82 g/mol, XLogP of 7.97, 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-(trifluoromethyl)-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 118257352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).