N'-benzylsulfonyl-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-2-phenylethanimidamide

C32H28FN3O5S — CID 162674405

IUPACN'-benzylsulfonyl-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-2-phenylethanimidamide
SMILESCOc1cc2nccc(Oc3ccc(N/C(Cc4ccccc4)=N\S(=O)(=O)Cc4ccccc4)cc3F)c2cc1OC
InChIInChI=1S/C32H28FN3O5S/c1-39-30-19-25-27(20-31(30)40-2)34-16-15-28(25)41-29-14-13-24(18-26(29)33)35-32(17-22-9-5-3-6-10-22)36-42(37,38)21-23-11-7-4-8-12-23/h3-16,18-20H,17,21H2,1-2H3,(H,35,36)
InChIKeyFYULUCXWGFEWGX-UHFFFAOYSA-N
MW585.66 g/mol
LogP6.77
Rot. Bonds10

About N'-benzylsulfonyl-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-2-phenylethanimidamide

N'-benzylsulfonyl-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-2-phenylethanimidamide (PubChem CID 162674405) has the molecular formula C32H28FN3O5S and a molecular weight of 585.66 g/mol. Its IUPAC name is N'-benzylsulfonyl-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-2-phenylethanimidamide.

Molecular Properties

Compound NameN'-benzylsulfonyl-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-2-phenylethanimidamide
PubChem CID162674405
Molecular FormulaC32H28FN3O5S
Molecular Weight585.66 g/mol
Exact Mass585.17
IUPAC NameN'-benzylsulfonyl-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-2-phenylethanimidamide
SMILESCOc1cc2nccc(Oc3ccc(N/C(Cc4ccccc4)=N\S(=O)(=O)Cc4ccccc4)cc3F)c2cc1OC
InChIInChI=1S/C32H28FN3O5S/c1-39-30-19-25-27(20-31(30)40-2)34-16-15-28(25)41-29-14-13-24(18-26(29)33)35-32(17-22-9-5-3-6-10-22)36-42(37,38)21-23-11-7-4-8-12-23/h3-16,18-20H,17,21H2,1-2H3,(H,35,36)
InChIKeyFYULUCXWGFEWGX-UHFFFAOYSA-N
XLogP6.77
TPSA99.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.66
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-[(4-methylphenyl)methylsulfonyl]urea
CID 155539894
N'-[(4-chlorophenyl)methylsulfonyl]-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-3-methoxypropanimidamide
CID 162671168
N'-benzylsulfonyl-N-(3-fluoro-4-thieno[3,2-b]pyridin-7-yloxyphenyl)hexanimidamide
CID 162673794
N-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamoyl]-2-ethylbenzamide
CID 59864354
N'-[(3,4-dichlorophenyl)methylsulfonyl]-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-3-methoxypropanimidamide
CID 162672892
N-[[3-fluoro-4-[7-(3-imidazol-1-ylpropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]carbamoyl]-2-phenylacetamide
CID 22935495
4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoro-N-(2-phenylethyl)benzenesulfonamide
CID 11271621
1-benzyl-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-5-propan-2-ylpyrazole-4-carboxamide
CID 177251200
N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-oxo-4-phenylbutanamide
CID 59791949
2-(2,6-difluorophenyl)-N-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamothioyl]acetamide
CID 59791956
4-(2-fluoro-4-nitrosophenoxy)-7-methoxy-6-phenylmethoxyquinoline
CID 89208447
4-(6,7-dimethoxyquinolin-4-yl)oxy-N-ethyl-3-fluoroaniline
CID 67457884

Frequently Asked Questions

What is the IUPAC name of N'-benzylsulfonyl-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-2-phenylethanimidamide?
The IUPAC name of N'-benzylsulfonyl-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-2-phenylethanimidamide (CID 162674405) is N'-benzylsulfonyl-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-2-phenylethanimidamide.
What is the SMILES notation for N'-benzylsulfonyl-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-2-phenylethanimidamide?
The canonical SMILES for N'-benzylsulfonyl-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-2-phenylethanimidamide is COc1cc2nccc(Oc3ccc(N/C(Cc4ccccc4)=N\S(=O)(=O)Cc4ccccc4)cc3F)c2cc1OC.
What is the InChIKey of N'-benzylsulfonyl-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-2-phenylethanimidamide?
The InChIKey is FYULUCXWGFEWGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28FN3O5S/c1-39-30-19-25-27(20-31(30)40-2)34-16-15-28(25)41-29-14-13-24(18-26(29)33)35-32(17-22-9-5-3-6-10-22)36-42(37,38)21-23-11-7-4-8-12-23/h3-16,18-20H,17,21H2,1-2H3,(H,35,36).
What are the key properties of N'-benzylsulfonyl-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-2-phenylethanimidamide?
N'-benzylsulfonyl-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-2-phenylethanimidamide has a molecular weight of 585.66 g/mol, XLogP of 6.77, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-benzylsulfonyl-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-2-phenylethanimidamide is sourced from PubChem (CID 162674405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).