ethyl 4-[[3-[3-[[4-chloro-3-[[2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenoxy]sulfinylamino]-2,4,6-trimethylphenyl]-6-phenoxy-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]oxy]benzoate;(4-hydroxyphenyl) 4-[1-[4-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propyl]anilino]-1-oxopropan-2-yl]oxybenzenesulfinate

C78H81Cl2N11O13S3 — CID 54557584

About ethyl 4-[[3-[3-[[4-chloro-3-[[2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenoxy]sulfinylamino]-2,4,6-trimethylphenyl]-6-phenoxy-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]oxy]benzoate;(4-hydroxyphenyl) 4-[1-[4-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propyl]anilino]-1-oxopropan-2-yl]oxybenzenesulfinate

ethyl 4-[[3-[3-[[4-chloro-3-[[2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenoxy]sulfinylamino]-2,4,6-trimethylphenyl]-6-phenoxy-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]oxy]benzoate;(4-hydroxyphenyl) 4-[1-[4-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propyl]anilino]-1-oxopropan-2-yl]oxybenzenesulfinate (PubChem CID 54557584) has the molecular formula C78H81Cl2N11O13S3 and a molecular weight of 1547.68 g/mol. Its IUPAC name is ethyl 4-[[3-[3-[[4-chloro-3-[[2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenoxy]sulfinylamino]-2,4,6-trimethylphenyl]-6-phenoxy-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]oxy]benzoate;(4-hydroxyphenyl) 4-[1-[4-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propyl]anilino]-1-oxopropan-2-yl]oxybenzenesulfinate.

Molecular Properties

• Compound Name: ethyl 4-[[3-[3-[[4-chloro-3-[[2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenoxy]sulfinylamino]-2,4,6-trimethylphenyl]-6-phenoxy-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]oxy]benzoate;(4-hydroxyphenyl) 4-[1-[4-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propyl]anilino]-1-oxopropan-2-yl]oxybenzenesulfinate
• PubChem CID: 54557584
• Molecular Formula: C78H81Cl2N11O13S3
• Molecular Weight: 1547.68 g/mol
• Exact Mass: 1545.46
• IUPAC Name: ethyl 4-[[3-[3-[[4-chloro-3-[[2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenoxy]sulfinylamino]-2,4,6-trimethylphenyl]-6-phenoxy-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]oxy]benzoate;(4-hydroxyphenyl) 4-[1-[4-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propyl]anilino]-1-oxopropan-2-yl]oxybenzenesulfinate
• SMILES: CCOC(=O)c1ccc(Oc2c(Oc3ccccc3)[nH]n3c(-c4c(C)cc(C)c(NS(=O)Oc5ccc(Cl)c(NS(=O)Oc6cc(C(C)(C)CC(C)(C)C)ccc6C)c5)c4C)nnc23)cc1.Cc1[nH]n2c(CCCc3ccc(NC(=O)C(C)Oc4ccc(S(=O)Oc5ccc(O)cc5)cc4)cc3)nnc2c1Cl
• InChI: InChI=1S/C49H53ClN6O8S2.C29H28ClN5O5S/c1-11-60-47(57)33-18-21-36(22-19-33)61-43-45-52-51-44(56(45)53-46(43)62-35-15-13-12-14-16-35)41-30(3)25-31(4)42(32(41)5)55-66(59)63-37-23-24-38(50)39(27-37)54-65(58)64-40-26-34(20-17-29(40)2)49(9,10)28-48(6,7)8;1-18-27(30)28-33-32-26(35(28)34-18)5-3-4-20-6-8-21(9-7-20)31-29(37)19(2)39-23-14-16-25(17-15-23)41(38)40-24-12-10-22(36)11-13-24/h12-27,53-55H,11,28H2,1-10H3;6-17,19,34,36H,3-5H2,1-2H3,(H,31,37)
• InChIKey: LIRKNSRCSGHZBW-UHFFFAOYSA-N
• XLogP: 17.63
• TPSA: 298.24 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 28
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1547.68
LogP ≤ 5	17.63
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-[3-[[4-chloro-3-[[2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenoxy]sulfinylamino]-2,4,6-trimethylphenyl]-6-phenoxy-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]oxy]benzoate;(4-hydroxyphenyl) 4-[1-[4-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propyl]anilino]-1-oxopropan-2-yl]oxybenzenesulfinate?

The IUPAC name of ethyl 4-[[3-[3-[[4-chloro-3-[[2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenoxy]sulfinylamino]-2,4,6-trimethylphenyl]-6-phenoxy-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]oxy]benzoate;(4-hydroxyphenyl) 4-[1-[4-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propyl]anilino]-1-oxopropan-2-yl]oxybenzenesulfinate (CID 54557584) is ethyl 4-[[3-[3-[[4-chloro-3-[[2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenoxy]sulfinylamino]-2,4,6-trimethylphenyl]-6-phenoxy-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]oxy]benzoate;(4-hydroxyphenyl) 4-[1-[4-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propyl]anilino]-1-oxopropan-2-yl]oxybenzenesulfinate.

What is the SMILES notation for ethyl 4-[[3-[3-[[4-chloro-3-[[2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenoxy]sulfinylamino]-2,4,6-trimethylphenyl]-6-phenoxy-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]oxy]benzoate;(4-hydroxyphenyl) 4-[1-[4-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propyl]anilino]-1-oxopropan-2-yl]oxybenzenesulfinate?

The canonical SMILES for ethyl 4-[[3-[3-[[4-chloro-3-[[2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenoxy]sulfinylamino]-2,4,6-trimethylphenyl]-6-phenoxy-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]oxy]benzoate;(4-hydroxyphenyl) 4-[1-[4-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propyl]anilino]-1-oxopropan-2-yl]oxybenzenesulfinate is CCOC(=O)c1ccc(Oc2c(Oc3ccccc3)[nH]n3c(-c4c(C)cc(C)c(NS(=O)Oc5ccc(Cl)c(NS(=O)Oc6cc(C(C)(C)CC(C)(C)C)ccc6C)c5)c4C)nnc23)cc1.Cc1[nH]n2c(CCCc3ccc(NC(=O)C(C)Oc4ccc(S(=O)Oc5ccc(O)cc5)cc4)cc3)nnc2c1Cl.

What is the InChIKey of ethyl 4-[[3-[3-[[4-chloro-3-[[2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenoxy]sulfinylamino]-2,4,6-trimethylphenyl]-6-phenoxy-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]oxy]benzoate;(4-hydroxyphenyl) 4-[1-[4-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propyl]anilino]-1-oxopropan-2-yl]oxybenzenesulfinate?

The InChIKey is LIRKNSRCSGHZBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H53ClN6O8S2.C29H28ClN5O5S/c1-11-60-47(57)33-18-21-36(22-19-33)61-43-45-52-51-44(56(45)53-46(43)62-35-15-13-12-14-16-35)41-30(3)25-31(4)42(32(41)5)55-66(59)63-37-23-24-38(50)39(27-37)54-65(58)64-40-26-34(20-17-29(40)2)49(9,10)28-48(6,7)8;1-18-27(30)28-33-32-26(35(28)34-18)5-3-4-20-6-8-21(9-7-20)31-29(37)19(2)39-23-14-16-25(17-15-23)41(38)40-24-12-10-22(36)11-13-24/h12-27,53-55H,11,28H2,1-10H3;6-17,19,34,36H,3-5H2,1-2H3,(H,31,37).

What are the key properties of ethyl 4-[[3-[3-[[4-chloro-3-[[2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenoxy]sulfinylamino]-2,4,6-trimethylphenyl]-6-phenoxy-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]oxy]benzoate;(4-hydroxyphenyl) 4-[1-[4-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propyl]anilino]-1-oxopropan-2-yl]oxybenzenesulfinate?

ethyl 4-[[3-[3-[[4-chloro-3-[[2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenoxy]sulfinylamino]-2,4,6-trimethylphenyl]-6-phenoxy-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]oxy]benzoate;(4-hydroxyphenyl) 4-[1-[4-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propyl]anilino]-1-oxopropan-2-yl]oxybenzenesulfinate has a molecular weight of 1547.68 g/mol, XLogP of 17.63, 28 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[3-[3-[[4-chloro-3-[[2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenoxy]sulfinylamino]-2,4,6-trimethylphenyl]-6-phenoxy-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]oxy]benzoate;(4-hydroxyphenyl) 4-[1-[4-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propyl]anilino]-1-oxopropan-2-yl]oxybenzenesulfinate is sourced from PubChem (CID 54557584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).