2,5-difluoro-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]benzenesulfonamide

C29H28F3N3O6S — CID 58229387

IUPAC2,5-difluoro-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]benzenesulfonamide
SMILESCOc1cc2c(Oc3ccc(NS(=O)(=O)c4cc(F)ccc4F)cc3F)ccnc2cc1OCCCN1CCOCC1
InChIInChI=1S/C29H28F3N3O6S/c1-38-27-17-21-24(18-28(27)40-12-2-9-35-10-13-39-14-11-35)33-8-7-25(21)41-26-6-4-20(16-23(26)32)34-42(36,37)29-15-19(30)3-5-22(29)31/h3-8,15-18,34H,2,9-14H2,1H3
InChIKeyUDOVMPNKTGYWHU-UHFFFAOYSA-N
MW603.62 g/mol
LogP5.35
Rot. Bonds11

About 2,5-difluoro-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]benzenesulfonamide

2,5-difluoro-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]benzenesulfonamide (PubChem CID 58229387) has the molecular formula C29H28F3N3O6S and a molecular weight of 603.62 g/mol. Its IUPAC name is 2,5-difluoro-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]benzenesulfonamide.

Molecular Properties

Compound Name2,5-difluoro-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]benzenesulfonamide
PubChem CID58229387
Molecular FormulaC29H28F3N3O6S
Molecular Weight603.62 g/mol
Exact Mass603.17
IUPAC Name2,5-difluoro-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]benzenesulfonamide
SMILESCOc1cc2c(Oc3ccc(NS(=O)(=O)c4cc(F)ccc4F)cc3F)ccnc2cc1OCCCN1CCOCC1
InChIInChI=1S/C29H28F3N3O6S/c1-38-27-17-21-24(18-28(27)40-12-2-9-35-10-13-39-14-11-35)33-8-7-25(21)41-26-6-4-20(16-23(26)32)34-42(36,37)29-15-19(30)3-5-22(29)31/h3-8,15-18,34H,2,9-14H2,1H3
InChIKeyUDOVMPNKTGYWHU-UHFFFAOYSA-N
XLogP5.35
TPSA99.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.62
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]benzenesulfonamide?
The IUPAC name of 2,5-difluoro-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]benzenesulfonamide (CID 58229387) is 2,5-difluoro-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]benzenesulfonamide.
What is the SMILES notation for 2,5-difluoro-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]benzenesulfonamide?
The canonical SMILES for 2,5-difluoro-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]benzenesulfonamide is COc1cc2c(Oc3ccc(NS(=O)(=O)c4cc(F)ccc4F)cc3F)ccnc2cc1OCCCN1CCOCC1.
What is the InChIKey of 2,5-difluoro-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]benzenesulfonamide?
The InChIKey is UDOVMPNKTGYWHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N3O6S/c1-38-27-17-21-24(18-28(27)40-12-2-9-35-10-13-39-14-11-35)33-8-7-25(21)41-26-6-4-20(16-23(26)32)34-42(36,37)29-15-19(30)3-5-22(29)31/h3-8,15-18,34H,2,9-14H2,1H3.
What are the key properties of 2,5-difluoro-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]benzenesulfonamide?
2,5-difluoro-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]benzenesulfonamide has a molecular weight of 603.62 g/mol, XLogP of 5.35, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]benzenesulfonamide is sourced from PubChem (CID 58229387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).