N-[4-[7-(3-aminopropoxy)-6-methoxyquinolin-4-yl]oxy-3-fluorophenyl]naphthalene-1-sulfonamide;2-fluoro-4-(6-methoxy-7-phenylmethoxyquinolin-4-yl)oxyaniline;3-phenylbenzenesulfonic acid

C64H55F2N5O11S2 — CID 172708461

IUPACN-[4-[7-(3-aminopropoxy)-6-methoxyquinolin-4-yl]oxy-3-fluorophenyl]naphthalene-1-sulfonamide;2-fluoro-4-(6-methoxy-7-phenylmethoxyquinolin-4-yl)oxyaniline;3-phenylbenzenesulfonic acid
SMILESCOc1cc2c(Oc3ccc(N)c(F)c3)ccnc2cc1OCc1ccccc1.COc1cc2c(Oc3ccc(NS(=O)(=O)c4cccc5ccccc45)cc3F)ccnc2cc1OCCCN.O=S(=O)(O)c1cccc(-c2ccccc2)c1
InChIInChI=1S/C29H26FN3O5S.C23H19FN2O3.C12H10O3S/c1-36-27-17-22-24(18-28(27)37-15-5-13-31)32-14-12-25(22)38-26-11-10-20(16-23(26)30)33-39(34,35)29-9-4-7-19-6-2-3-8-21(19)29;1-27-22-12-17-20(13-23(22)28-14-15-5-3-2-4-6-15)26-10-9-21(17)29-16-7-8-19(25)18(24)11-16;13-16(14,15)12-8-4-7-11(9-12)10-5-2-1-3-6-10/h2-4,6-12,14,16-18,33H,5,13,15,31H2,1H3;2-13H,14,25H2,1H3;1-9H,(H,13,14,15)
InChIKeyDXLUHVLELNJWIQ-UHFFFAOYSA-N
MW1172.30 g/mol
LogP13.79
Rot. Bonds18

About N-[4-[7-(3-aminopropoxy)-6-methoxyquinolin-4-yl]oxy-3-fluorophenyl]naphthalene-1-sulfonamide;2-fluoro-4-(6-methoxy-7-phenylmethoxyquinolin-4-yl)oxyaniline;3-phenylbenzenesulfonic acid

N-[4-[7-(3-aminopropoxy)-6-methoxyquinolin-4-yl]oxy-3-fluorophenyl]naphthalene-1-sulfonamide;2-fluoro-4-(6-methoxy-7-phenylmethoxyquinolin-4-yl)oxyaniline;3-phenylbenzenesulfonic acid (PubChem CID 172708461) has the molecular formula C64H55F2N5O11S2 and a molecular weight of 1172.30 g/mol. Its IUPAC name is N-[4-[7-(3-aminopropoxy)-6-methoxyquinolin-4-yl]oxy-3-fluorophenyl]naphthalene-1-sulfonamide;2-fluoro-4-(6-methoxy-7-phenylmethoxyquinolin-4-yl)oxyaniline;3-phenylbenzenesulfonic acid.

Molecular Properties

Compound NameN-[4-[7-(3-aminopropoxy)-6-methoxyquinolin-4-yl]oxy-3-fluorophenyl]naphthalene-1-sulfonamide;2-fluoro-4-(6-methoxy-7-phenylmethoxyquinolin-4-yl)oxyaniline;3-phenylbenzenesulfonic acid
PubChem CID172708461
Molecular FormulaC64H55F2N5O11S2
Molecular Weight1172.30 g/mol
Exact Mass1171.33
IUPAC NameN-[4-[7-(3-aminopropoxy)-6-methoxyquinolin-4-yl]oxy-3-fluorophenyl]naphthalene-1-sulfonamide;2-fluoro-4-(6-methoxy-7-phenylmethoxyquinolin-4-yl)oxyaniline;3-phenylbenzenesulfonic acid
SMILESCOc1cc2c(Oc3ccc(N)c(F)c3)ccnc2cc1OCc1ccccc1.COc1cc2c(Oc3ccc(NS(=O)(=O)c4cccc5ccccc45)cc3F)ccnc2cc1OCCCN.O=S(=O)(O)c1cccc(-c2ccccc2)c1
InChIInChI=1S/C29H26FN3O5S.C23H19FN2O3.C12H10O3S/c1-36-27-17-22-24(18-28(27)37-15-5-13-31)32-14-12-25(22)38-26-11-10-20(16-23(26)30)33-39(34,35)29-9-4-7-19-6-2-3-8-21(19)29;1-27-22-12-17-20(13-23(22)28-14-15-5-3-2-4-6-15)26-10-9-21(17)29-16-7-8-19(25)18(24)11-16;13-16(14,15)12-8-4-7-11(9-12)10-5-2-1-3-6-10/h2-4,6-12,14,16-18,33H,5,13,15,31H2,1H3;2-13H,14,25H2,1H3;1-9H,(H,13,14,15)
InChIKeyDXLUHVLELNJWIQ-UHFFFAOYSA-N
XLogP13.79
TPSA233.74 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001172.30
LogP ≤ 513.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]benzenesulfonamide
CID 52914085
N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-methylphenyl]-3-phenylbenzenesulfonamide
CID 58229291
4-[4-[4-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenoxy]-6-methoxyquinolin-7-yl]oxybutyl acetate
CID 67959157
2-[[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]sulfamoyl]-N-methylbenzeneamine oxide
CID 163866032
4-(2-fluoro-4-nitrosophenoxy)-7-methoxy-6-phenylmethoxyquinoline
CID 89208447
tert-butyl N-[3-[4-[2-fluoro-4-[(3-phenylphenyl)sulfonylamino]phenoxy]-6-methoxyquinolin-7-yl]oxypropyl]carbamate;1-[3-(2-cyano-7-fluoroquinolin-4-yl)phenyl]-3-(2,4-difluorophenyl)urea
CID 162163588
azane;4-(2-fluorophenoxy)-6-methoxy-7-phenylmethoxyquinoline
CID 67265211
N-[4-(7-butoxy-6-methoxyquinolin-4-yl)oxy-3-fluorophenyl]formamide
CID 155184797
2-hydroxy-N-[3-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]benzenesulfonamide
CID 70938682
6-(6-methoxy-7-phenylmethoxyquinolin-4-yl)oxy-N-methylnaphthalene-1-carboxamide
CID 67276786
cis-(1R,2S)-1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3,3-dimethyl-2-N-naphthalen-1-ylcyclopropane-1,2-dicarboxamide
CID 178037610
methyl 3-[[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]sulfamoyl]thiophene-2-carboxylate
CID 67073830

Frequently Asked Questions

What is the IUPAC name of N-[4-[7-(3-aminopropoxy)-6-methoxyquinolin-4-yl]oxy-3-fluorophenyl]naphthalene-1-sulfonamide;2-fluoro-4-(6-methoxy-7-phenylmethoxyquinolin-4-yl)oxyaniline;3-phenylbenzenesulfonic acid?
The IUPAC name of N-[4-[7-(3-aminopropoxy)-6-methoxyquinolin-4-yl]oxy-3-fluorophenyl]naphthalene-1-sulfonamide;2-fluoro-4-(6-methoxy-7-phenylmethoxyquinolin-4-yl)oxyaniline;3-phenylbenzenesulfonic acid (CID 172708461) is N-[4-[7-(3-aminopropoxy)-6-methoxyquinolin-4-yl]oxy-3-fluorophenyl]naphthalene-1-sulfonamide;2-fluoro-4-(6-methoxy-7-phenylmethoxyquinolin-4-yl)oxyaniline;3-phenylbenzenesulfonic acid.
What is the SMILES notation for N-[4-[7-(3-aminopropoxy)-6-methoxyquinolin-4-yl]oxy-3-fluorophenyl]naphthalene-1-sulfonamide;2-fluoro-4-(6-methoxy-7-phenylmethoxyquinolin-4-yl)oxyaniline;3-phenylbenzenesulfonic acid?
The canonical SMILES for N-[4-[7-(3-aminopropoxy)-6-methoxyquinolin-4-yl]oxy-3-fluorophenyl]naphthalene-1-sulfonamide;2-fluoro-4-(6-methoxy-7-phenylmethoxyquinolin-4-yl)oxyaniline;3-phenylbenzenesulfonic acid is COc1cc2c(Oc3ccc(N)c(F)c3)ccnc2cc1OCc1ccccc1.COc1cc2c(Oc3ccc(NS(=O)(=O)c4cccc5ccccc45)cc3F)ccnc2cc1OCCCN.O=S(=O)(O)c1cccc(-c2ccccc2)c1.
What is the InChIKey of N-[4-[7-(3-aminopropoxy)-6-methoxyquinolin-4-yl]oxy-3-fluorophenyl]naphthalene-1-sulfonamide;2-fluoro-4-(6-methoxy-7-phenylmethoxyquinolin-4-yl)oxyaniline;3-phenylbenzenesulfonic acid?
The InChIKey is DXLUHVLELNJWIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN3O5S.C23H19FN2O3.C12H10O3S/c1-36-27-17-22-24(18-28(27)37-15-5-13-31)32-14-12-25(22)38-26-11-10-20(16-23(26)30)33-39(34,35)29-9-4-7-19-6-2-3-8-21(19)29;1-27-22-12-17-20(13-23(22)28-14-15-5-3-2-4-6-15)26-10-9-21(17)29-16-7-8-19(25)18(24)11-16;13-16(14,15)12-8-4-7-11(9-12)10-5-2-1-3-6-10/h2-4,6-12,14,16-18,33H,5,13,15,31H2,1H3;2-13H,14,25H2,1H3;1-9H,(H,13,14,15).
What are the key properties of N-[4-[7-(3-aminopropoxy)-6-methoxyquinolin-4-yl]oxy-3-fluorophenyl]naphthalene-1-sulfonamide;2-fluoro-4-(6-methoxy-7-phenylmethoxyquinolin-4-yl)oxyaniline;3-phenylbenzenesulfonic acid?
N-[4-[7-(3-aminopropoxy)-6-methoxyquinolin-4-yl]oxy-3-fluorophenyl]naphthalene-1-sulfonamide;2-fluoro-4-(6-methoxy-7-phenylmethoxyquinolin-4-yl)oxyaniline;3-phenylbenzenesulfonic acid has a molecular weight of 1172.30 g/mol, XLogP of 13.79, 18 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[7-(3-aminopropoxy)-6-methoxyquinolin-4-yl]oxy-3-fluorophenyl]naphthalene-1-sulfonamide;2-fluoro-4-(6-methoxy-7-phenylmethoxyquinolin-4-yl)oxyaniline;3-phenylbenzenesulfonic acid is sourced from PubChem (CID 172708461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).