2,4-difluoro-N-[2-methoxy-5-[4-(3-morpholin-4-ylprop-1-ynyl)quinolin-6-yl]-3-pyridinyl]benzenesulfonamide

C28H24F2N4O4S — CID 73052343

IUPAC2,4-difluoro-N-[2-methoxy-5-[4-(3-morpholin-4-ylprop-1-ynyl)quinolin-6-yl]-3-pyridinyl]benzenesulfonamide
SMILESCOc1ncc(-c2ccc3nccc(C#CCN4CCOCC4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C28H24F2N4O4S/c1-37-28-26(33-39(35,36)27-7-5-22(29)17-24(27)30)16-21(18-32-28)20-4-6-25-23(15-20)19(8-9-31-25)3-2-10-34-11-13-38-14-12-34/h4-9,15-18,33H,10-14H2,1H3
InChIKeyZTUKXMAIBSPUIE-UHFFFAOYSA-N
MW550.59 g/mol
LogP4.07
Rot. Bonds6

About 2,4-difluoro-N-[2-methoxy-5-[4-(3-morpholin-4-ylprop-1-ynyl)quinolin-6-yl]-3-pyridinyl]benzenesulfonamide

2,4-difluoro-N-[2-methoxy-5-[4-(3-morpholin-4-ylprop-1-ynyl)quinolin-6-yl]-3-pyridinyl]benzenesulfonamide (PubChem CID 73052343) has the molecular formula C28H24F2N4O4S and a molecular weight of 550.59 g/mol. Its IUPAC name is 2,4-difluoro-N-[2-methoxy-5-[4-(3-morpholin-4-ylprop-1-ynyl)quinolin-6-yl]-3-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound Name2,4-difluoro-N-[2-methoxy-5-[4-(3-morpholin-4-ylprop-1-ynyl)quinolin-6-yl]-3-pyridinyl]benzenesulfonamide
PubChem CID73052343
Molecular FormulaC28H24F2N4O4S
Molecular Weight550.59 g/mol
Exact Mass550.15
IUPAC Name2,4-difluoro-N-[2-methoxy-5-[4-(3-morpholin-4-ylprop-1-ynyl)quinolin-6-yl]-3-pyridinyl]benzenesulfonamide
SMILESCOc1ncc(-c2ccc3nccc(C#CCN4CCOCC4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C28H24F2N4O4S/c1-37-28-26(33-39(35,36)27-7-5-22(29)17-24(27)30)16-21(18-32-28)20-4-6-25-23(15-20)19(8-9-31-25)3-2-10-34-11-13-38-14-12-34/h4-9,15-18,33H,10-14H2,1H3
InChIKeyZTUKXMAIBSPUIE-UHFFFAOYSA-N
XLogP4.07
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.59
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-[2-methoxy-5-[4-(3-morpholin-4-ylprop-1-ynyl)quinolin-6-yl]-3-pyridinyl]benzenesulfonamide?
The IUPAC name of 2,4-difluoro-N-[2-methoxy-5-[4-(3-morpholin-4-ylprop-1-ynyl)quinolin-6-yl]-3-pyridinyl]benzenesulfonamide (CID 73052343) is 2,4-difluoro-N-[2-methoxy-5-[4-(3-morpholin-4-ylprop-1-ynyl)quinolin-6-yl]-3-pyridinyl]benzenesulfonamide.
What is the SMILES notation for 2,4-difluoro-N-[2-methoxy-5-[4-(3-morpholin-4-ylprop-1-ynyl)quinolin-6-yl]-3-pyridinyl]benzenesulfonamide?
The canonical SMILES for 2,4-difluoro-N-[2-methoxy-5-[4-(3-morpholin-4-ylprop-1-ynyl)quinolin-6-yl]-3-pyridinyl]benzenesulfonamide is COc1ncc(-c2ccc3nccc(C#CCN4CCOCC4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F.
What is the InChIKey of 2,4-difluoro-N-[2-methoxy-5-[4-(3-morpholin-4-ylprop-1-ynyl)quinolin-6-yl]-3-pyridinyl]benzenesulfonamide?
The InChIKey is ZTUKXMAIBSPUIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F2N4O4S/c1-37-28-26(33-39(35,36)27-7-5-22(29)17-24(27)30)16-21(18-32-28)20-4-6-25-23(15-20)19(8-9-31-25)3-2-10-34-11-13-38-14-12-34/h4-9,15-18,33H,10-14H2,1H3.
What are the key properties of 2,4-difluoro-N-[2-methoxy-5-[4-(3-morpholin-4-ylprop-1-ynyl)quinolin-6-yl]-3-pyridinyl]benzenesulfonamide?
2,4-difluoro-N-[2-methoxy-5-[4-(3-morpholin-4-ylprop-1-ynyl)quinolin-6-yl]-3-pyridinyl]benzenesulfonamide has a molecular weight of 550.59 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-[2-methoxy-5-[4-(3-morpholin-4-ylprop-1-ynyl)quinolin-6-yl]-3-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 73052343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).