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

C39H34F3N7O5S2 — CID 118257439

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

3-(2-amino-1,3-benzothiazol-4-yl)-N,N-bis[(4-methoxyphenyl)methyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-6-(trifluoromethyl)benzenesulfonamide (PubChem CID 118257439) has the molecular formula C39H34F3N7O5S2 and a molecular weight of 801.87 g/mol. Its IUPAC name is 3-(2-amino-1,3-benzothiazol-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-1,3-benzothiazol-4-yl)-N,N-bis[(4-methoxyphenyl)methyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-6-(trifluoromethyl)benzenesulfonamide
• PubChem CID: 118257439
• Molecular Formula: C39H34F3N7O5S2
• Molecular Weight: 801.87 g/mol
• Exact Mass: 801.20
• IUPAC Name: 3-(2-amino-1,3-benzothiazol-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(-c3cccc4sc(N)nc34)c2-c2nnnn2Cc2ccc(OC)cc2)cc1
• InChI: InChI=1S/C39H34F3N7O5S2/c1-52-27-13-7-24(8-14-27)21-48(22-25-9-15-28(53-2)16-10-25)56(50,51)36-32(39(40,41)42)20-19-30(31-5-4-6-33-35(31)44-38(43)55-33)34(36)37-45-46-47-49(37)23-26-11-17-29(54-3)18-12-26/h4-20H,21-23H2,1-3H3,(H2,43,44)
• InChIKey: TVQDEKFEPZZKON-UHFFFAOYSA-N
• XLogP: 7.68
• TPSA: 147.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	801.87
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-1,3-benzothiazol-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-1,3-benzothiazol-4-yl)-N,N-bis[(4-methoxyphenyl)methyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-6-(trifluoromethyl)benzenesulfonamide (CID 118257439) is 3-(2-amino-1,3-benzothiazol-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-1,3-benzothiazol-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-1,3-benzothiazol-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(-c3cccc4sc(N)nc34)c2-c2nnnn2Cc2ccc(OC)cc2)cc1.

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

The InChIKey is TVQDEKFEPZZKON-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H34F3N7O5S2/c1-52-27-13-7-24(8-14-27)21-48(22-25-9-15-28(53-2)16-10-25)56(50,51)36-32(39(40,41)42)20-19-30(31-5-4-6-33-35(31)44-38(43)55-33)34(36)37-45-46-47-49(37)23-26-11-17-29(54-3)18-12-26/h4-20H,21-23H2,1-3H3,(H2,43,44).

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

3-(2-amino-1,3-benzothiazol-4-yl)-N,N-bis[(4-methoxyphenyl)methyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-6-(trifluoromethyl)benzenesulfonamide has a molecular weight of 801.87 g/mol, XLogP of 7.68, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-amino-1,3-benzothiazol-4-yl)-N,N-bis[(4-methoxyphenyl)methyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-6-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 118257439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).