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

C28H26F3N3O6S — CID 52913870

IUPAC2,5-difluoro-N-[3-fluoro-4-[6-methoxy-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxyphenyl]benzenesulfonamide
SMILESCOc1cc2c(Oc3ccc(NS(=O)(=O)c4cc(F)ccc4F)cc3F)ccnc2cc1OCCN1CCOCC1
InChIInChI=1S/C28H26F3N3O6S/c1-37-26-16-20-23(17-27(26)39-13-10-34-8-11-38-12-9-34)32-7-6-24(20)40-25-5-3-19(15-22(25)31)33-41(35,36)28-14-18(29)2-4-21(28)30/h2-7,14-17,33H,8-13H2,1H3
InChIKeyVQQZZEYBDRJYEI-UHFFFAOYSA-N
MW589.59 g/mol
LogP4.96
Rot. Bonds10

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

2,5-difluoro-N-[3-fluoro-4-[6-methoxy-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxyphenyl]benzenesulfonamide (PubChem CID 52913870) has the molecular formula C28H26F3N3O6S and a molecular weight of 589.59 g/mol. Its IUPAC name is 2,5-difluoro-N-[3-fluoro-4-[6-methoxy-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxyphenyl]benzenesulfonamide.

Molecular Properties

Compound Name2,5-difluoro-N-[3-fluoro-4-[6-methoxy-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxyphenyl]benzenesulfonamide
PubChem CID52913870
Molecular FormulaC28H26F3N3O6S
Molecular Weight589.59 g/mol
Exact Mass589.15
IUPAC Name2,5-difluoro-N-[3-fluoro-4-[6-methoxy-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxyphenyl]benzenesulfonamide
SMILESCOc1cc2c(Oc3ccc(NS(=O)(=O)c4cc(F)ccc4F)cc3F)ccnc2cc1OCCN1CCOCC1
InChIInChI=1S/C28H26F3N3O6S/c1-37-26-16-20-23(17-27(26)39-13-10-34-8-11-38-12-9-34)32-7-6-24(20)40-25-5-3-19(15-22(25)31)33-41(35,36)28-14-18(29)2-4-21(28)30/h2-7,14-17,33H,8-13H2,1H3
InChIKeyVQQZZEYBDRJYEI-UHFFFAOYSA-N
XLogP4.96
TPSA99.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.59
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-N-[3-fluoro-4-[6-methoxy-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxyphenyl]benzenesulfonamide?
The IUPAC name of 2,5-difluoro-N-[3-fluoro-4-[6-methoxy-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxyphenyl]benzenesulfonamide (CID 52913870) is 2,5-difluoro-N-[3-fluoro-4-[6-methoxy-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxyphenyl]benzenesulfonamide.
What is the SMILES notation for 2,5-difluoro-N-[3-fluoro-4-[6-methoxy-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxyphenyl]benzenesulfonamide?
The canonical SMILES for 2,5-difluoro-N-[3-fluoro-4-[6-methoxy-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxyphenyl]benzenesulfonamide is COc1cc2c(Oc3ccc(NS(=O)(=O)c4cc(F)ccc4F)cc3F)ccnc2cc1OCCN1CCOCC1.
What is the InChIKey of 2,5-difluoro-N-[3-fluoro-4-[6-methoxy-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxyphenyl]benzenesulfonamide?
The InChIKey is VQQZZEYBDRJYEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N3O6S/c1-37-26-16-20-23(17-27(26)39-13-10-34-8-11-38-12-9-34)32-7-6-24(20)40-25-5-3-19(15-22(25)31)33-41(35,36)28-14-18(29)2-4-21(28)30/h2-7,14-17,33H,8-13H2,1H3.
What are the key properties of 2,5-difluoro-N-[3-fluoro-4-[6-methoxy-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxyphenyl]benzenesulfonamide?
2,5-difluoro-N-[3-fluoro-4-[6-methoxy-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxyphenyl]benzenesulfonamide has a molecular weight of 589.59 g/mol, XLogP of 4.96, 10 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-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxyphenyl]benzenesulfonamide is sourced from PubChem (CID 52913870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).