2,4-difluoro-N-[2-methoxy-5-(4-morpholin-4-ylquinolin-6-yl)-3-pyridinyl]benzenesulfonamide

C25H22F2N4O4S — CID 74539683

IUPAC2,4-difluoro-N-[2-methoxy-5-(4-morpholin-4-ylquinolin-6-yl)-3-pyridinyl]benzenesulfonamide
SMILESCOc1ncc(-c2ccc3nccc(N4CCOCC4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C25H22F2N4O4S/c1-34-25-22(30-36(32,33)24-5-3-18(26)14-20(24)27)13-17(15-29-25)16-2-4-21-19(12-16)23(6-7-28-21)31-8-10-35-11-9-31/h2-7,12-15,30H,8-11H2,1H3
InChIKeyAYHRETHQQQYRCJ-UHFFFAOYSA-N
MW512.54 g/mol
LogP4.22
Rot. Bonds6

About 2,4-difluoro-N-[2-methoxy-5-(4-morpholin-4-ylquinolin-6-yl)-3-pyridinyl]benzenesulfonamide

2,4-difluoro-N-[2-methoxy-5-(4-morpholin-4-ylquinolin-6-yl)-3-pyridinyl]benzenesulfonamide (PubChem CID 74539683) has the molecular formula C25H22F2N4O4S and a molecular weight of 512.54 g/mol. Its IUPAC name is 2,4-difluoro-N-[2-methoxy-5-(4-morpholin-4-ylquinolin-6-yl)-3-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound Name2,4-difluoro-N-[2-methoxy-5-(4-morpholin-4-ylquinolin-6-yl)-3-pyridinyl]benzenesulfonamide
PubChem CID74539683
Molecular FormulaC25H22F2N4O4S
Molecular Weight512.54 g/mol
Exact Mass512.13
IUPAC Name2,4-difluoro-N-[2-methoxy-5-(4-morpholin-4-ylquinolin-6-yl)-3-pyridinyl]benzenesulfonamide
SMILESCOc1ncc(-c2ccc3nccc(N4CCOCC4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C25H22F2N4O4S/c1-34-25-22(30-36(32,33)24-5-3-18(26)14-20(24)27)13-17(15-29-25)16-2-4-21-19(12-16)23(6-7-28-21)31-8-10-35-11-9-31/h2-7,12-15,30H,8-11H2,1H3
InChIKeyAYHRETHQQQYRCJ-UHFFFAOYSA-N
XLogP4.22
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.54
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-[2-methoxy-5-(4-morpholin-4-ylquinolin-6-yl)-3-pyridinyl]benzenesulfonamide?
The IUPAC name of 2,4-difluoro-N-[2-methoxy-5-(4-morpholin-4-ylquinolin-6-yl)-3-pyridinyl]benzenesulfonamide (CID 74539683) is 2,4-difluoro-N-[2-methoxy-5-(4-morpholin-4-ylquinolin-6-yl)-3-pyridinyl]benzenesulfonamide.
What is the SMILES notation for 2,4-difluoro-N-[2-methoxy-5-(4-morpholin-4-ylquinolin-6-yl)-3-pyridinyl]benzenesulfonamide?
The canonical SMILES for 2,4-difluoro-N-[2-methoxy-5-(4-morpholin-4-ylquinolin-6-yl)-3-pyridinyl]benzenesulfonamide is COc1ncc(-c2ccc3nccc(N4CCOCC4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F.
What is the InChIKey of 2,4-difluoro-N-[2-methoxy-5-(4-morpholin-4-ylquinolin-6-yl)-3-pyridinyl]benzenesulfonamide?
The InChIKey is AYHRETHQQQYRCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N4O4S/c1-34-25-22(30-36(32,33)24-5-3-18(26)14-20(24)27)13-17(15-29-25)16-2-4-21-19(12-16)23(6-7-28-21)31-8-10-35-11-9-31/h2-7,12-15,30H,8-11H2,1H3.
What are the key properties of 2,4-difluoro-N-[2-methoxy-5-(4-morpholin-4-ylquinolin-6-yl)-3-pyridinyl]benzenesulfonamide?
2,4-difluoro-N-[2-methoxy-5-(4-morpholin-4-ylquinolin-6-yl)-3-pyridinyl]benzenesulfonamide has a molecular weight of 512.54 g/mol, XLogP of 4.22, 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-morpholin-4-ylquinolin-6-yl)-3-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 74539683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).