2,4-difluoro-N-[5-(3-hydroxy-4-oxopyrido[1,2-a]pyrimidin-7-yl)-2-(2-methoxyethoxy)-3-pyridinyl]benzenesulfonamide

C22H18F2N4O6S — CID 155031847

IUPAC2,4-difluoro-N-[5-(3-hydroxy-4-oxopyrido[1,2-a]pyrimidin-7-yl)-2-(2-methoxyethoxy)-3-pyridinyl]benzenesulfonamide
SMILESCOCCOc1ncc(-c2ccc3ncc(O)c(=O)n3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C22H18F2N4O6S/c1-33-6-7-34-21-17(27-35(31,32)19-4-3-15(23)9-16(19)24)8-14(10-26-21)13-2-5-20-25-11-18(29)22(30)28(20)12-13/h2-5,8-12,27,29H,6-7H2,1H3
InChIKeySDPMNRLEGRGWSE-UHFFFAOYSA-N
MW504.47 g/mol
LogP2.57
Rot. Bonds8

About 2,4-difluoro-N-[5-(3-hydroxy-4-oxopyrido[1,2-a]pyrimidin-7-yl)-2-(2-methoxyethoxy)-3-pyridinyl]benzenesulfonamide

2,4-difluoro-N-[5-(3-hydroxy-4-oxopyrido[1,2-a]pyrimidin-7-yl)-2-(2-methoxyethoxy)-3-pyridinyl]benzenesulfonamide (PubChem CID 155031847) has the molecular formula C22H18F2N4O6S and a molecular weight of 504.47 g/mol. Its IUPAC name is 2,4-difluoro-N-[5-(3-hydroxy-4-oxopyrido[1,2-a]pyrimidin-7-yl)-2-(2-methoxyethoxy)-3-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound Name2,4-difluoro-N-[5-(3-hydroxy-4-oxopyrido[1,2-a]pyrimidin-7-yl)-2-(2-methoxyethoxy)-3-pyridinyl]benzenesulfonamide
PubChem CID155031847
Molecular FormulaC22H18F2N4O6S
Molecular Weight504.47 g/mol
Exact Mass504.09
IUPAC Name2,4-difluoro-N-[5-(3-hydroxy-4-oxopyrido[1,2-a]pyrimidin-7-yl)-2-(2-methoxyethoxy)-3-pyridinyl]benzenesulfonamide
SMILESCOCCOc1ncc(-c2ccc3ncc(O)c(=O)n3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C22H18F2N4O6S/c1-33-6-7-34-21-17(27-35(31,32)19-4-3-15(23)9-16(19)24)8-14(10-26-21)13-2-5-20-25-11-18(29)22(30)28(20)12-13/h2-5,8-12,27,29H,6-7H2,1H3
InChIKeySDPMNRLEGRGWSE-UHFFFAOYSA-N
XLogP2.57
TPSA132.12 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.47
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

7-bromo-3-hydroxypyrido[1,2-a]pyrimidin-4-one;7-bromo-3-(2-methoxyethoxy)pyrido[1,2-a]pyrimidin-4-one;2,4-difluoro-N-[2-methoxy-5-[3-(2-methoxyethoxy)-4-oxopyrido[1,2-a]pyrimidin-7-yl]-3-pyridinyl]benzenesulfonamide
CID 158486194
N-[5-(3-chloro-4-oxopyrido[1,2-a]pyrimidin-7-yl)-2-(3-methoxypropoxy)-3-pyridinyl]-2,4-difluorobenzenesulfonamide
CID 118616762
2,4-difluoro-N-[5-[3-(2-methoxyethoxy)-4-oxopyrido[1,2-a]pyrimidin-7-yl]-2-(methylamino)-3-pyridinyl]benzenesulfonamide
CID 118617125
2,4-difluoro-N-[2-methoxy-5-[4-oxo-3-(2-oxopropyl)pyrido[1,2-a]pyrimidin-7-yl]-3-pyridinyl]benzenesulfonamide
CID 157394533
2-bromo-4-fluoro-N-[2-methoxy-5-[3-(2-methoxyethoxy)-4-oxopyrido[1,2-a]pyrimidin-7-yl]-3-pyridinyl]benzenesulfonamide
CID 118617035
2,4-difluoro-N-[5-(3-iodoimidazo[1,2-a]pyridin-6-yl)-2-methoxy-3-pyridinyl]benzenesulfonamide
CID 86718346
2,4-difluoro-N-[5-[3-(3-hydroxyprop-1-ynyl)imidazo[1,2-a]pyridin-6-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide
CID 74763398
2-chloro-4-fluoro-N-[5-(3-fluoro-4-oxopyrido[1,2-a]pyrimidin-7-yl)-2-methoxy-3-pyridinyl]benzenesulfonamide
CID 118617169
N-[5-(3-cyanoimidazo[1,2-a]pyridin-6-yl)-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
CID 74763474
2,4-difluoro-N-[2-methoxy-5-[4-oxo-3-(2-piperidin-4-ylethoxy)pyrido[1,2-a]pyrimidin-7-yl]-3-pyridinyl]benzenesulfonamide
CID 140828753
2-chloro-4-fluoro-N-[5-[3-[2-(methanesulfonamido)ethoxy]-4-oxopyrido[1,2-a]pyrimidin-7-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide
CID 118612826
2-methylpropyl N-[3-bromo-6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]imidazo[1,2-a]pyridin-2-yl]carbamate
CID 123244029

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-[5-(3-hydroxy-4-oxopyrido[1,2-a]pyrimidin-7-yl)-2-(2-methoxyethoxy)-3-pyridinyl]benzenesulfonamide?
The IUPAC name of 2,4-difluoro-N-[5-(3-hydroxy-4-oxopyrido[1,2-a]pyrimidin-7-yl)-2-(2-methoxyethoxy)-3-pyridinyl]benzenesulfonamide (CID 155031847) is 2,4-difluoro-N-[5-(3-hydroxy-4-oxopyrido[1,2-a]pyrimidin-7-yl)-2-(2-methoxyethoxy)-3-pyridinyl]benzenesulfonamide.
What is the SMILES notation for 2,4-difluoro-N-[5-(3-hydroxy-4-oxopyrido[1,2-a]pyrimidin-7-yl)-2-(2-methoxyethoxy)-3-pyridinyl]benzenesulfonamide?
The canonical SMILES for 2,4-difluoro-N-[5-(3-hydroxy-4-oxopyrido[1,2-a]pyrimidin-7-yl)-2-(2-methoxyethoxy)-3-pyridinyl]benzenesulfonamide is COCCOc1ncc(-c2ccc3ncc(O)c(=O)n3c2)cc1NS(=O)(=O)c1ccc(F)cc1F.
What is the InChIKey of 2,4-difluoro-N-[5-(3-hydroxy-4-oxopyrido[1,2-a]pyrimidin-7-yl)-2-(2-methoxyethoxy)-3-pyridinyl]benzenesulfonamide?
The InChIKey is SDPMNRLEGRGWSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N4O6S/c1-33-6-7-34-21-17(27-35(31,32)19-4-3-15(23)9-16(19)24)8-14(10-26-21)13-2-5-20-25-11-18(29)22(30)28(20)12-13/h2-5,8-12,27,29H,6-7H2,1H3.
What are the key properties of 2,4-difluoro-N-[5-(3-hydroxy-4-oxopyrido[1,2-a]pyrimidin-7-yl)-2-(2-methoxyethoxy)-3-pyridinyl]benzenesulfonamide?
2,4-difluoro-N-[5-(3-hydroxy-4-oxopyrido[1,2-a]pyrimidin-7-yl)-2-(2-methoxyethoxy)-3-pyridinyl]benzenesulfonamide has a molecular weight of 504.47 g/mol, XLogP of 2.57, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-[5-(3-hydroxy-4-oxopyrido[1,2-a]pyrimidin-7-yl)-2-(2-methoxyethoxy)-3-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 155031847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).