methyl 3-[[7-bromo-5-fluoro-3-[(4-methoxyphenyl)methylsulfamoyl]quinolin-4-yl]amino]-5-(morpholin-4-ylmethyl)benzoate

C30H30BrFN4O6S — CID 168991094

IUPACmethyl 3-[[7-bromo-5-fluoro-3-[(4-methoxyphenyl)methylsulfamoyl]quinolin-4-yl]amino]-5-(morpholin-4-ylmethyl)benzoate
SMILESCOC(=O)c1cc(CN2CCOCC2)cc(Nc2c(S(=O)(=O)NCc3ccc(OC)cc3)cnc3cc(Br)cc(F)c23)c1
InChIInChI=1S/C30H30BrFN4O6S/c1-40-24-5-3-19(4-6-24)16-34-43(38,39)27-17-33-26-15-22(31)14-25(32)28(26)29(27)35-23-12-20(11-21(13-23)30(37)41-2)18-36-7-9-42-10-8-36/h3-6,11-15,17,34H,7-10,16,18H2,1-2H3,(H,33,35)
InChIKeyPXMNHRXTXATCLJ-UHFFFAOYSA-N
MW673.56 g/mol
LogP4.99
Rot. Bonds10

About methyl 3-[[7-bromo-5-fluoro-3-[(4-methoxyphenyl)methylsulfamoyl]quinolin-4-yl]amino]-5-(morpholin-4-ylmethyl)benzoate

methyl 3-[[7-bromo-5-fluoro-3-[(4-methoxyphenyl)methylsulfamoyl]quinolin-4-yl]amino]-5-(morpholin-4-ylmethyl)benzoate (PubChem CID 168991094) has the molecular formula C30H30BrFN4O6S and a molecular weight of 673.56 g/mol. Its IUPAC name is methyl 3-[[7-bromo-5-fluoro-3-[(4-methoxyphenyl)methylsulfamoyl]quinolin-4-yl]amino]-5-(morpholin-4-ylmethyl)benzoate.

Molecular Properties

Compound Namemethyl 3-[[7-bromo-5-fluoro-3-[(4-methoxyphenyl)methylsulfamoyl]quinolin-4-yl]amino]-5-(morpholin-4-ylmethyl)benzoate
PubChem CID168991094
Molecular FormulaC30H30BrFN4O6S
Molecular Weight673.56 g/mol
Exact Mass672.11
IUPAC Namemethyl 3-[[7-bromo-5-fluoro-3-[(4-methoxyphenyl)methylsulfamoyl]quinolin-4-yl]amino]-5-(morpholin-4-ylmethyl)benzoate
SMILESCOC(=O)c1cc(CN2CCOCC2)cc(Nc2c(S(=O)(=O)NCc3ccc(OC)cc3)cnc3cc(Br)cc(F)c23)c1
InChIInChI=1S/C30H30BrFN4O6S/c1-40-24-5-3-19(4-6-24)16-34-43(38,39)27-17-33-26-15-22(31)14-25(32)28(26)29(27)35-23-12-20(11-21(13-23)30(37)41-2)18-36-7-9-42-10-8-36/h3-6,11-15,17,34H,7-10,16,18H2,1-2H3,(H,33,35)
InChIKeyPXMNHRXTXATCLJ-UHFFFAOYSA-N
XLogP4.99
TPSA119.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500673.56
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[7-bromo-5-fluoro-3-[(4-methoxyphenyl)methylsulfamoyl]quinolin-4-yl]amino]-5-(morpholin-4-ylmethyl)benzoate?
The IUPAC name of methyl 3-[[7-bromo-5-fluoro-3-[(4-methoxyphenyl)methylsulfamoyl]quinolin-4-yl]amino]-5-(morpholin-4-ylmethyl)benzoate (CID 168991094) is methyl 3-[[7-bromo-5-fluoro-3-[(4-methoxyphenyl)methylsulfamoyl]quinolin-4-yl]amino]-5-(morpholin-4-ylmethyl)benzoate.
What is the SMILES notation for methyl 3-[[7-bromo-5-fluoro-3-[(4-methoxyphenyl)methylsulfamoyl]quinolin-4-yl]amino]-5-(morpholin-4-ylmethyl)benzoate?
The canonical SMILES for methyl 3-[[7-bromo-5-fluoro-3-[(4-methoxyphenyl)methylsulfamoyl]quinolin-4-yl]amino]-5-(morpholin-4-ylmethyl)benzoate is COC(=O)c1cc(CN2CCOCC2)cc(Nc2c(S(=O)(=O)NCc3ccc(OC)cc3)cnc3cc(Br)cc(F)c23)c1.
What is the InChIKey of methyl 3-[[7-bromo-5-fluoro-3-[(4-methoxyphenyl)methylsulfamoyl]quinolin-4-yl]amino]-5-(morpholin-4-ylmethyl)benzoate?
The InChIKey is PXMNHRXTXATCLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30BrFN4O6S/c1-40-24-5-3-19(4-6-24)16-34-43(38,39)27-17-33-26-15-22(31)14-25(32)28(26)29(27)35-23-12-20(11-21(13-23)30(37)41-2)18-36-7-9-42-10-8-36/h3-6,11-15,17,34H,7-10,16,18H2,1-2H3,(H,33,35).
What are the key properties of methyl 3-[[7-bromo-5-fluoro-3-[(4-methoxyphenyl)methylsulfamoyl]quinolin-4-yl]amino]-5-(morpholin-4-ylmethyl)benzoate?
methyl 3-[[7-bromo-5-fluoro-3-[(4-methoxyphenyl)methylsulfamoyl]quinolin-4-yl]amino]-5-(morpholin-4-ylmethyl)benzoate has a molecular weight of 673.56 g/mol, XLogP of 4.99, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[7-bromo-5-fluoro-3-[(4-methoxyphenyl)methylsulfamoyl]quinolin-4-yl]amino]-5-(morpholin-4-ylmethyl)benzoate is sourced from PubChem (CID 168991094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).