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

C26H24FN3O6S — CID 155539894

IUPAC1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-[(4-methylphenyl)methylsulfonyl]urea
SMILESCOc1cc2nccc(Oc3ccc(NC(=O)NS(=O)(=O)Cc4ccc(C)cc4)cc3F)c2cc1OC
InChIInChI=1S/C26H24FN3O6S/c1-16-4-6-17(7-5-16)15-37(32,33)30-26(31)29-18-8-9-23(20(27)12-18)36-22-10-11-28-21-14-25(35-3)24(34-2)13-19(21)22/h4-14H,15H2,1-3H3,(H2,29,30,31)
InChIKeyIXRBAJAVWLMFFN-UHFFFAOYSA-N
MW525.56 g/mol
LogP5.14
Rot. Bonds8

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

1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-[(4-methylphenyl)methylsulfonyl]urea (PubChem CID 155539894) has the molecular formula C26H24FN3O6S and a molecular weight of 525.56 g/mol. Its IUPAC name is 1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-[(4-methylphenyl)methylsulfonyl]urea.

Molecular Properties

Compound Name1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-[(4-methylphenyl)methylsulfonyl]urea
PubChem CID155539894
Molecular FormulaC26H24FN3O6S
Molecular Weight525.56 g/mol
Exact Mass525.14
IUPAC Name1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-[(4-methylphenyl)methylsulfonyl]urea
SMILESCOc1cc2nccc(Oc3ccc(NC(=O)NS(=O)(=O)Cc4ccc(C)cc4)cc3F)c2cc1OC
InChIInChI=1S/C26H24FN3O6S/c1-16-4-6-17(7-5-16)15-37(32,33)30-26(31)29-18-8-9-23(20(27)12-18)36-22-10-11-28-21-14-25(35-3)24(34-2)13-19(21)22/h4-14H,15H2,1-3H3,(H2,29,30,31)
InChIKeyIXRBAJAVWLMFFN-UHFFFAOYSA-N
XLogP5.14
TPSA115.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.56
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N'-benzylsulfonyl-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-2-phenylethanimidamide
CID 162674405
1-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-(4-methylphenyl)urea
CID 141472646
1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-(1-propan-2-ylpyrazol-4-yl)urea
CID 56603407
N-[[3-fluoro-4-[7-(2-hydroxy-3-morpholin-4-ylpropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]carbamoyl]-2-(4-methylphenyl)acetamide
CID 58249416
N-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamoyl]-2-ethylbenzamide
CID 59864354
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]urea
CID 135271540
2-cyclohexylsulfanyl-N-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamoyl]acetamide
CID 22935551
N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-(4-fluorophenyl)-5-methylsulfonylpyrazole-3-carboxamide
CID 166467976
4-(6,7-dimethoxyquinolin-4-yl)oxy-N-ethyl-3-fluoroaniline
CID 67457884
1-N'-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-N-(4-fluoro-3-hydroxyphenyl)cyclopropane-1,1-dicarboxamide
CID 90435587
N-[2-(4-chlorophenyl)ethyl]-N'-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]oxamide;oxamide
CID 69052259
2-(2,6-difluorophenyl)-N-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamothioyl]acetamide
CID 59791956

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-[(4-methylphenyl)methylsulfonyl]urea?
The IUPAC name of 1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-[(4-methylphenyl)methylsulfonyl]urea (CID 155539894) is 1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-[(4-methylphenyl)methylsulfonyl]urea.
What is the SMILES notation for 1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-[(4-methylphenyl)methylsulfonyl]urea?
The canonical SMILES for 1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-[(4-methylphenyl)methylsulfonyl]urea is COc1cc2nccc(Oc3ccc(NC(=O)NS(=O)(=O)Cc4ccc(C)cc4)cc3F)c2cc1OC.
What is the InChIKey of 1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-[(4-methylphenyl)methylsulfonyl]urea?
The InChIKey is IXRBAJAVWLMFFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN3O6S/c1-16-4-6-17(7-5-16)15-37(32,33)30-26(31)29-18-8-9-23(20(27)12-18)36-22-10-11-28-21-14-25(35-3)24(34-2)13-19(21)22/h4-14H,15H2,1-3H3,(H2,29,30,31).
What are the key properties of 1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-[(4-methylphenyl)methylsulfonyl]urea?
1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-[(4-methylphenyl)methylsulfonyl]urea has a molecular weight of 525.56 g/mol, XLogP of 5.14, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-[(4-methylphenyl)methylsulfonyl]urea is sourced from PubChem (CID 155539894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).