2,5-difluoro-N-[3-fluoro-4-[7-(4-morpholin-4-ylbutoxy)quinolin-4-yl]oxyphenyl]benzenesulfonamide

C29H28F3N3O5S — CID 52914194

IUPAC2,5-difluoro-N-[3-fluoro-4-[7-(4-morpholin-4-ylbutoxy)quinolin-4-yl]oxyphenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(Oc2ccnc3cc(OCCCCN4CCOCC4)ccc23)c(F)c1)c1cc(F)ccc1F
InChIInChI=1S/C29H28F3N3O5S/c30-20-3-7-24(31)29(17-20)41(36,37)34-21-4-8-28(25(32)18-21)40-27-9-10-33-26-19-22(5-6-23(26)27)39-14-2-1-11-35-12-15-38-16-13-35/h3-10,17-19,34H,1-2,11-16H2
InChIKeyWBFOVGSAIXHYPF-UHFFFAOYSA-N
MW587.62 g/mol
LogP5.74
Rot. Bonds11

About 2,5-difluoro-N-[3-fluoro-4-[7-(4-morpholin-4-ylbutoxy)quinolin-4-yl]oxyphenyl]benzenesulfonamide

2,5-difluoro-N-[3-fluoro-4-[7-(4-morpholin-4-ylbutoxy)quinolin-4-yl]oxyphenyl]benzenesulfonamide (PubChem CID 52914194) has the molecular formula C29H28F3N3O5S and a molecular weight of 587.62 g/mol. Its IUPAC name is 2,5-difluoro-N-[3-fluoro-4-[7-(4-morpholin-4-ylbutoxy)quinolin-4-yl]oxyphenyl]benzenesulfonamide.

Molecular Properties

Compound Name2,5-difluoro-N-[3-fluoro-4-[7-(4-morpholin-4-ylbutoxy)quinolin-4-yl]oxyphenyl]benzenesulfonamide
PubChem CID52914194
Molecular FormulaC29H28F3N3O5S
Molecular Weight587.62 g/mol
Exact Mass587.17
IUPAC Name2,5-difluoro-N-[3-fluoro-4-[7-(4-morpholin-4-ylbutoxy)quinolin-4-yl]oxyphenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(Oc2ccnc3cc(OCCCCN4CCOCC4)ccc23)c(F)c1)c1cc(F)ccc1F
InChIInChI=1S/C29H28F3N3O5S/c30-20-3-7-24(31)29(17-20)41(36,37)34-21-4-8-28(25(32)18-21)40-27-9-10-33-26-19-22(5-6-23(26)27)39-14-2-1-11-35-12-15-38-16-13-35/h3-10,17-19,34H,1-2,11-16H2
InChIKeyWBFOVGSAIXHYPF-UHFFFAOYSA-N
XLogP5.74
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.62
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[4-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenoxy]-6-methoxyquinolin-7-yl]oxybutyl acetate
CID 67959157
2,5-difluoro-N-[3-methoxy-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]benzenesulfonamide
CID 67074639
2-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]benzenesulfonamide
CID 52914085
N-[3-fluoro-4-[6-methoxy-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxyphenyl]-1-methylpyrazole-3-sulfonamide
CID 67074506
1-N'-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide;hydrate
CID 53385812
1-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-(4-methylphenyl)urea
CID 141472646
N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide
CID 24866828
methyl 3-[[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]sulfamoyl]thiophene-2-carboxylate
CID 67073830
N-[3-fluoro-4-[[7-(2-morpholin-4-ylethoxymethyl)-1,6-naphthyridin-4-yl]oxy]phenyl]cyclopropanecarboxamide
CID 155276585
1-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-(4-propan-2-ylphenyl)urea
CID 141472643
2-fluoro-N-[3-fluoro-4-[6-methoxy-7-[3-(3-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-5-methylbenzenesulfonamide
CID 67071565
N-[3-fluoro-4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]methyl]phenyl]-2-(trifluoromethoxy)benzenesulfonamide
CID 70964517

Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-N-[3-fluoro-4-[7-(4-morpholin-4-ylbutoxy)quinolin-4-yl]oxyphenyl]benzenesulfonamide?
The IUPAC name of 2,5-difluoro-N-[3-fluoro-4-[7-(4-morpholin-4-ylbutoxy)quinolin-4-yl]oxyphenyl]benzenesulfonamide (CID 52914194) is 2,5-difluoro-N-[3-fluoro-4-[7-(4-morpholin-4-ylbutoxy)quinolin-4-yl]oxyphenyl]benzenesulfonamide.
What is the SMILES notation for 2,5-difluoro-N-[3-fluoro-4-[7-(4-morpholin-4-ylbutoxy)quinolin-4-yl]oxyphenyl]benzenesulfonamide?
The canonical SMILES for 2,5-difluoro-N-[3-fluoro-4-[7-(4-morpholin-4-ylbutoxy)quinolin-4-yl]oxyphenyl]benzenesulfonamide is O=S(=O)(Nc1ccc(Oc2ccnc3cc(OCCCCN4CCOCC4)ccc23)c(F)c1)c1cc(F)ccc1F.
What is the InChIKey of 2,5-difluoro-N-[3-fluoro-4-[7-(4-morpholin-4-ylbutoxy)quinolin-4-yl]oxyphenyl]benzenesulfonamide?
The InChIKey is WBFOVGSAIXHYPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N3O5S/c30-20-3-7-24(31)29(17-20)41(36,37)34-21-4-8-28(25(32)18-21)40-27-9-10-33-26-19-22(5-6-23(26)27)39-14-2-1-11-35-12-15-38-16-13-35/h3-10,17-19,34H,1-2,11-16H2.
What are the key properties of 2,5-difluoro-N-[3-fluoro-4-[7-(4-morpholin-4-ylbutoxy)quinolin-4-yl]oxyphenyl]benzenesulfonamide?
2,5-difluoro-N-[3-fluoro-4-[7-(4-morpholin-4-ylbutoxy)quinolin-4-yl]oxyphenyl]benzenesulfonamide has a molecular weight of 587.62 g/mol, XLogP of 5.74, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-N-[3-fluoro-4-[7-(4-morpholin-4-ylbutoxy)quinolin-4-yl]oxyphenyl]benzenesulfonamide is sourced from PubChem (CID 52914194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).