ethyl 2-[4-[[4-[bis[(4-methoxyphenyl)methyl]sulfamoyl]phenyl]methyl]-3-(3-bromo-4-fluorophenyl)-5-ethylpyrazol-1-yl]-1,3-thiazole-4-carboxylate

C40H38BrFN4O6S2 — CID 162358562

IUPACethyl 2-[4-[[4-[bis[(4-methoxyphenyl)methyl]sulfamoyl]phenyl]methyl]-3-(3-bromo-4-fluorophenyl)-5-ethylpyrazol-1-yl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(-n2nc(-c3ccc(F)c(Br)c3)c(Cc3ccc(S(=O)(=O)N(Cc4ccc(OC)cc4)Cc4ccc(OC)cc4)cc3)c2CC)n1
InChIInChI=1S/C40H38BrFN4O6S2/c1-5-37-33(38(29-13-20-35(42)34(41)22-29)44-46(37)40-43-36(25-53-40)39(47)52-6-2)21-26-11-18-32(19-12-26)54(48,49)45(23-27-7-14-30(50-3)15-8-27)24-28-9-16-31(51-4)17-10-28/h7-20,22,25H,5-6,21,23-24H2,1-4H3
InChIKeyVSINGSPLCQNZHP-UHFFFAOYSA-N
MW833.80 g/mol
LogP8.64
Rot. Bonds15

About ethyl 2-[4-[[4-[bis[(4-methoxyphenyl)methyl]sulfamoyl]phenyl]methyl]-3-(3-bromo-4-fluorophenyl)-5-ethylpyrazol-1-yl]-1,3-thiazole-4-carboxylate

ethyl 2-[4-[[4-[bis[(4-methoxyphenyl)methyl]sulfamoyl]phenyl]methyl]-3-(3-bromo-4-fluorophenyl)-5-ethylpyrazol-1-yl]-1,3-thiazole-4-carboxylate (PubChem CID 162358562) has the molecular formula C40H38BrFN4O6S2 and a molecular weight of 833.80 g/mol. Its IUPAC name is ethyl 2-[4-[[4-[bis[(4-methoxyphenyl)methyl]sulfamoyl]phenyl]methyl]-3-(3-bromo-4-fluorophenyl)-5-ethylpyrazol-1-yl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-[[4-[bis[(4-methoxyphenyl)methyl]sulfamoyl]phenyl]methyl]-3-(3-bromo-4-fluorophenyl)-5-ethylpyrazol-1-yl]-1,3-thiazole-4-carboxylate
PubChem CID162358562
Molecular FormulaC40H38BrFN4O6S2
Molecular Weight833.80 g/mol
Exact Mass832.14
IUPAC Nameethyl 2-[4-[[4-[bis[(4-methoxyphenyl)methyl]sulfamoyl]phenyl]methyl]-3-(3-bromo-4-fluorophenyl)-5-ethylpyrazol-1-yl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(-n2nc(-c3ccc(F)c(Br)c3)c(Cc3ccc(S(=O)(=O)N(Cc4ccc(OC)cc4)Cc4ccc(OC)cc4)cc3)c2CC)n1
InChIInChI=1S/C40H38BrFN4O6S2/c1-5-37-33(38(29-13-20-35(42)34(41)22-29)44-46(37)40-43-36(25-53-40)39(47)52-6-2)21-26-11-18-32(19-12-26)54(48,49)45(23-27-7-14-30(50-3)15-8-27)24-28-9-16-31(51-4)17-10-28/h7-20,22,25H,5-6,21,23-24H2,1-4H3
InChIKeyVSINGSPLCQNZHP-UHFFFAOYSA-N
XLogP8.64
TPSA112.85 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.80
LogP ≤ 58.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze ethyl 2-[4-[[4-[bis[(4-methoxyphenyl)methyl]sulfamoyl]phenyl]methyl]-3-(3-bromo-4-fluorophenyl)-5-ethylpyrazol-1-yl]-1,3-thiazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[4-[bis[(4-methoxyphenyl)methyl]sulfamoyl]phenyl]methyl]-3-(3-bromo-4-fluorophenyl)-5-ethylpyrazol-1-yl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[4-[[4-[bis[(4-methoxyphenyl)methyl]sulfamoyl]phenyl]methyl]-3-(3-bromo-4-fluorophenyl)-5-ethylpyrazol-1-yl]-1,3-thiazole-4-carboxylate (CID 162358562) is ethyl 2-[4-[[4-[bis[(4-methoxyphenyl)methyl]sulfamoyl]phenyl]methyl]-3-(3-bromo-4-fluorophenyl)-5-ethylpyrazol-1-yl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[4-[[4-[bis[(4-methoxyphenyl)methyl]sulfamoyl]phenyl]methyl]-3-(3-bromo-4-fluorophenyl)-5-ethylpyrazol-1-yl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[4-[[4-[bis[(4-methoxyphenyl)methyl]sulfamoyl]phenyl]methyl]-3-(3-bromo-4-fluorophenyl)-5-ethylpyrazol-1-yl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(-n2nc(-c3ccc(F)c(Br)c3)c(Cc3ccc(S(=O)(=O)N(Cc4ccc(OC)cc4)Cc4ccc(OC)cc4)cc3)c2CC)n1.
What is the InChIKey of ethyl 2-[4-[[4-[bis[(4-methoxyphenyl)methyl]sulfamoyl]phenyl]methyl]-3-(3-bromo-4-fluorophenyl)-5-ethylpyrazol-1-yl]-1,3-thiazole-4-carboxylate?
The InChIKey is VSINGSPLCQNZHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H38BrFN4O6S2/c1-5-37-33(38(29-13-20-35(42)34(41)22-29)44-46(37)40-43-36(25-53-40)39(47)52-6-2)21-26-11-18-32(19-12-26)54(48,49)45(23-27-7-14-30(50-3)15-8-27)24-28-9-16-31(51-4)17-10-28/h7-20,22,25H,5-6,21,23-24H2,1-4H3.
What are the key properties of ethyl 2-[4-[[4-[bis[(4-methoxyphenyl)methyl]sulfamoyl]phenyl]methyl]-3-(3-bromo-4-fluorophenyl)-5-ethylpyrazol-1-yl]-1,3-thiazole-4-carboxylate?
ethyl 2-[4-[[4-[bis[(4-methoxyphenyl)methyl]sulfamoyl]phenyl]methyl]-3-(3-bromo-4-fluorophenyl)-5-ethylpyrazol-1-yl]-1,3-thiazole-4-carboxylate has a molecular weight of 833.80 g/mol, XLogP of 8.64, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[4-[bis[(4-methoxyphenyl)methyl]sulfamoyl]phenyl]methyl]-3-(3-bromo-4-fluorophenyl)-5-ethylpyrazol-1-yl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 162358562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).