1-benzylsulfonyl-3-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]urea

C25H22FN3O6S — CID 155518881

IUPAC1-benzylsulfonyl-3-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]urea
SMILESCOc1cc2nccc(Oc3ccc(NC(=O)NS(=O)(=O)Cc4ccccc4)cc3F)c2cc1OC
InChIInChI=1S/C25H22FN3O6S/c1-33-23-13-18-20(14-24(23)34-2)27-11-10-21(18)35-22-9-8-17(12-19(22)26)28-25(30)29-36(31,32)15-16-6-4-3-5-7-16/h3-14H,15H2,1-2H3,(H2,28,29,30)
InChIKeyRXXPQWQSIOFGQU-UHFFFAOYSA-N
MW511.53 g/mol
LogP4.83
Rot. Bonds8

About 1-benzylsulfonyl-3-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]urea

1-benzylsulfonyl-3-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]urea (PubChem CID 155518881) has the molecular formula C25H22FN3O6S and a molecular weight of 511.53 g/mol. Its IUPAC name is 1-benzylsulfonyl-3-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]urea.

Molecular Properties

Compound Name1-benzylsulfonyl-3-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]urea
PubChem CID155518881
Molecular FormulaC25H22FN3O6S
Molecular Weight511.53 g/mol
Exact Mass511.12
IUPAC Name1-benzylsulfonyl-3-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]urea
SMILESCOc1cc2nccc(Oc3ccc(NC(=O)NS(=O)(=O)Cc4ccccc4)cc3F)c2cc1OC
InChIInChI=1S/C25H22FN3O6S/c1-33-23-13-18-20(14-24(23)34-2)27-11-10-21(18)35-22-9-8-17(12-19(22)26)28-25(30)29-36(31,32)15-16-6-4-3-5-7-16/h3-14H,15H2,1-2H3,(H2,28,29,30)
InChIKeyRXXPQWQSIOFGQU-UHFFFAOYSA-N
XLogP4.83
TPSA115.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.53
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-benzylsulfonyl-3-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]urea?
The IUPAC name of 1-benzylsulfonyl-3-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]urea (CID 155518881) is 1-benzylsulfonyl-3-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]urea.
What is the SMILES notation for 1-benzylsulfonyl-3-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]urea?
The canonical SMILES for 1-benzylsulfonyl-3-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]urea is COc1cc2nccc(Oc3ccc(NC(=O)NS(=O)(=O)Cc4ccccc4)cc3F)c2cc1OC.
What is the InChIKey of 1-benzylsulfonyl-3-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]urea?
The InChIKey is RXXPQWQSIOFGQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O6S/c1-33-23-13-18-20(14-24(23)34-2)27-11-10-21(18)35-22-9-8-17(12-19(22)26)28-25(30)29-36(31,32)15-16-6-4-3-5-7-16/h3-14H,15H2,1-2H3,(H2,28,29,30).
What are the key properties of 1-benzylsulfonyl-3-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]urea?
1-benzylsulfonyl-3-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]urea has a molecular weight of 511.53 g/mol, XLogP of 4.83, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylsulfonyl-3-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]urea is sourced from PubChem (CID 155518881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).