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

C30H30BrFN4O6S — CID 175459517

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)N(C)c3ccc(OC)cc3)cnc3cc(Br)cc(F)c23)c1
InChIInChI=1S/C30H30BrFN4O6S/c1-35(23-4-6-24(40-2)7-5-23)43(38,39)27-17-33-26-16-21(31)15-25(32)28(26)29(27)34-22-13-19(12-20(14-22)30(37)41-3)18-36-8-10-42-11-9-36/h4-7,12-17H,8-11,18H2,1-3H3,(H,33,34)
InChIKeyNNVWCIKVXQWLGN-UHFFFAOYSA-N
MW673.56 g/mol
LogP5.33
Rot. Bonds9

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 175459517) 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 CID175459517
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)N(C)c3ccc(OC)cc3)cnc3cc(Br)cc(F)c23)c1
InChIInChI=1S/C30H30BrFN4O6S/c1-35(23-4-6-24(40-2)7-5-23)43(38,39)27-17-33-26-16-21(31)15-25(32)28(26)29(27)34-22-13-19(12-20(14-22)30(37)41-3)18-36-8-10-42-11-9-36/h4-7,12-17H,8-11,18H2,1-3H3,(H,33,34)
InChIKeyNNVWCIKVXQWLGN-UHFFFAOYSA-N
XLogP5.33
TPSA110.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.56
LogP ≤ 55.33
H-Bond Donors ≤ 51
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 175459517) 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)N(C)c3ccc(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 NNVWCIKVXQWLGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30BrFN4O6S/c1-35(23-4-6-24(40-2)7-5-23)43(38,39)27-17-33-26-16-21(31)15-25(32)28(26)29(27)34-22-13-19(12-20(14-22)30(37)41-3)18-36-8-10-42-11-9-36/h4-7,12-17H,8-11,18H2,1-3H3,(H,33,34).
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 5.33, 9 rotatable bonds, 1 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 175459517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).