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

C80H82F6N16O10S2 — CID 159304505

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

3-[2-[5-amino-6-(aminomethyl)-3-pyridinyl]ethyl]-N,N-bis[(4-methoxyphenyl)methyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-6-(trifluoromethyl)benzenesulfonamide;3-[2-[5-amino-6-(aminomethyl)-3-pyridinyl]ethyl]-N,N-bis[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-6-(trifluoromethyl)benzenesulfonamide (PubChem CID 159304505) has the molecular formula C80H82F6N16O10S2 and a molecular weight of 1605.76 g/mol. Its IUPAC name is 3-[2-[5-amino-6-(aminomethyl)-3-pyridinyl]ethyl]-N,N-bis[(4-methoxyphenyl)methyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-6-(trifluoromethyl)benzenesulfonamide;3-[2-[5-amino-6-(aminomethyl)-3-pyridinyl]ethyl]-N,N-bis[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-6-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

• Compound Name: 3-[2-[5-amino-6-(aminomethyl)-3-pyridinyl]ethyl]-N,N-bis[(4-methoxyphenyl)methyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-6-(trifluoromethyl)benzenesulfonamide;3-[2-[5-amino-6-(aminomethyl)-3-pyridinyl]ethyl]-N,N-bis[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-6-(trifluoromethyl)benzenesulfonamide
• PubChem CID: 159304505
• Molecular Formula: C80H82F6N16O10S2
• Molecular Weight: 1605.76 g/mol
• Exact Mass: 1604.57
• IUPAC Name: 3-[2-[5-amino-6-(aminomethyl)-3-pyridinyl]ethyl]-N,N-bis[(4-methoxyphenyl)methyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-6-(trifluoromethyl)benzenesulfonamide;3-[2-[5-amino-6-(aminomethyl)-3-pyridinyl]ethyl]-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(CCc3cnc(CN)c(N)c3)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1.COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(C(F)(F)F)ccc(CCc3cnc(CN)c(N)c3)c2-c2nnnn2Cc2ccc(OC)cc2)cc1
• InChI: InChI=1S/2C40H41F3N8O5S/c1-54-31-13-5-26(6-14-31)23-50(24-27-7-15-32(55-2)16-8-27)57(52,53)38-34(40(41,42)43)19-12-30(11-4-29-20-35(45)36(21-44)46-22-29)37(38)39-47-48-49-51(39)25-28-9-17-33(56-3)18-10-28;1-54-31-13-5-26(6-14-31)23-50(24-27-7-15-32(55-2)16-8-27)57(52,53)38-34(40(41,42)43)19-12-30(11-4-29-20-35(45)36(21-44)46-22-29)37(38)39-47-49-51(48-39)25-28-9-17-33(56-3)18-10-28/h2*5-10,12-20,22H,4,11,21,23-25,44-45H2,1-3H3
• InChIKey: LBTBTCOIBJKGRR-UHFFFAOYSA-N
• XLogP: 12.09
• TPSA: 347.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 32
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1605.76
LogP ≤ 5	12.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

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

The IUPAC name of 3-[2-[5-amino-6-(aminomethyl)-3-pyridinyl]ethyl]-N,N-bis[(4-methoxyphenyl)methyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-6-(trifluoromethyl)benzenesulfonamide;3-[2-[5-amino-6-(aminomethyl)-3-pyridinyl]ethyl]-N,N-bis[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-6-(trifluoromethyl)benzenesulfonamide (CID 159304505) is 3-[2-[5-amino-6-(aminomethyl)-3-pyridinyl]ethyl]-N,N-bis[(4-methoxyphenyl)methyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-6-(trifluoromethyl)benzenesulfonamide;3-[2-[5-amino-6-(aminomethyl)-3-pyridinyl]ethyl]-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-[5-amino-6-(aminomethyl)-3-pyridinyl]ethyl]-N,N-bis[(4-methoxyphenyl)methyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-6-(trifluoromethyl)benzenesulfonamide;3-[2-[5-amino-6-(aminomethyl)-3-pyridinyl]ethyl]-N,N-bis[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-6-(trifluoromethyl)benzenesulfonamide?

The canonical SMILES for 3-[2-[5-amino-6-(aminomethyl)-3-pyridinyl]ethyl]-N,N-bis[(4-methoxyphenyl)methyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-6-(trifluoromethyl)benzenesulfonamide;3-[2-[5-amino-6-(aminomethyl)-3-pyridinyl]ethyl]-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(CCc3cnc(CN)c(N)c3)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1.COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(C(F)(F)F)ccc(CCc3cnc(CN)c(N)c3)c2-c2nnnn2Cc2ccc(OC)cc2)cc1.

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

The InChIKey is LBTBTCOIBJKGRR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C40H41F3N8O5S/c1-54-31-13-5-26(6-14-31)23-50(24-27-7-15-32(55-2)16-8-27)57(52,53)38-34(40(41,42)43)19-12-30(11-4-29-20-35(45)36(21-44)46-22-29)37(38)39-47-48-49-51(39)25-28-9-17-33(56-3)18-10-28;1-54-31-13-5-26(6-14-31)23-50(24-27-7-15-32(55-2)16-8-27)57(52,53)38-34(40(41,42)43)19-12-30(11-4-29-20-35(45)36(21-44)46-22-29)37(38)39-47-49-51(48-39)25-28-9-17-33(56-3)18-10-28/h2*5-10,12-20,22H,4,11,21,23-25,44-45H2,1-3H3.

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

3-[2-[5-amino-6-(aminomethyl)-3-pyridinyl]ethyl]-N,N-bis[(4-methoxyphenyl)methyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-6-(trifluoromethyl)benzenesulfonamide;3-[2-[5-amino-6-(aminomethyl)-3-pyridinyl]ethyl]-N,N-bis[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-6-(trifluoromethyl)benzenesulfonamide has a molecular weight of 1605.76 g/mol, XLogP of 12.09, 32 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[5-amino-6-(aminomethyl)-3-pyridinyl]ethyl]-N,N-bis[(4-methoxyphenyl)methyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-6-(trifluoromethyl)benzenesulfonamide;3-[2-[5-amino-6-(aminomethyl)-3-pyridinyl]ethyl]-N,N-bis[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-6-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 159304505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).