N-[5-(3-chloro-4-oxopyrido[1,2-a]pyrimidin-7-yl)-2-(3-methoxypropoxy)-3-pyridinyl]-2,4-difluorobenzenesulfonamide

C23H19ClF2N4O5S — CID 118616762

IUPACN-[5-(3-chloro-4-oxopyrido[1,2-a]pyrimidin-7-yl)-2-(3-methoxypropoxy)-3-pyridinyl]-2,4-difluorobenzenesulfonamide
SMILESCOCCCOc1ncc(-c2ccc3ncc(Cl)c(=O)n3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C23H19ClF2N4O5S/c1-34-7-2-8-35-22-19(29-36(32,33)20-5-4-16(25)10-18(20)26)9-15(11-28-22)14-3-6-21-27-12-17(24)23(31)30(21)13-14/h3-6,9-13,29H,2,7-8H2,1H3
InChIKeyWLIWHLYKGGPMOC-UHFFFAOYSA-N
MW536.94 g/mol
LogP3.90
Rot. Bonds9

About N-[5-(3-chloro-4-oxopyrido[1,2-a]pyrimidin-7-yl)-2-(3-methoxypropoxy)-3-pyridinyl]-2,4-difluorobenzenesulfonamide

N-[5-(3-chloro-4-oxopyrido[1,2-a]pyrimidin-7-yl)-2-(3-methoxypropoxy)-3-pyridinyl]-2,4-difluorobenzenesulfonamide (PubChem CID 118616762) has the molecular formula C23H19ClF2N4O5S and a molecular weight of 536.94 g/mol. Its IUPAC name is N-[5-(3-chloro-4-oxopyrido[1,2-a]pyrimidin-7-yl)-2-(3-methoxypropoxy)-3-pyridinyl]-2,4-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[5-(3-chloro-4-oxopyrido[1,2-a]pyrimidin-7-yl)-2-(3-methoxypropoxy)-3-pyridinyl]-2,4-difluorobenzenesulfonamide
PubChem CID118616762
Molecular FormulaC23H19ClF2N4O5S
Molecular Weight536.94 g/mol
Exact Mass536.07
IUPAC NameN-[5-(3-chloro-4-oxopyrido[1,2-a]pyrimidin-7-yl)-2-(3-methoxypropoxy)-3-pyridinyl]-2,4-difluorobenzenesulfonamide
SMILESCOCCCOc1ncc(-c2ccc3ncc(Cl)c(=O)n3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C23H19ClF2N4O5S/c1-34-7-2-8-35-22-19(29-36(32,33)20-5-4-16(25)10-18(20)26)9-15(11-28-22)14-3-6-21-27-12-17(24)23(31)30(21)13-14/h3-6,9-13,29H,2,7-8H2,1H3
InChIKeyWLIWHLYKGGPMOC-UHFFFAOYSA-N
XLogP3.90
TPSA111.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.94
LogP ≤ 53.90
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 N-[5-(3-chloro-4-oxopyrido[1,2-a]pyrimidin-7-yl)-2-(3-methoxypropoxy)-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The IUPAC name of N-[5-(3-chloro-4-oxopyrido[1,2-a]pyrimidin-7-yl)-2-(3-methoxypropoxy)-3-pyridinyl]-2,4-difluorobenzenesulfonamide (CID 118616762) is N-[5-(3-chloro-4-oxopyrido[1,2-a]pyrimidin-7-yl)-2-(3-methoxypropoxy)-3-pyridinyl]-2,4-difluorobenzenesulfonamide.
What is the SMILES notation for N-[5-(3-chloro-4-oxopyrido[1,2-a]pyrimidin-7-yl)-2-(3-methoxypropoxy)-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The canonical SMILES for N-[5-(3-chloro-4-oxopyrido[1,2-a]pyrimidin-7-yl)-2-(3-methoxypropoxy)-3-pyridinyl]-2,4-difluorobenzenesulfonamide is COCCCOc1ncc(-c2ccc3ncc(Cl)c(=O)n3c2)cc1NS(=O)(=O)c1ccc(F)cc1F.
What is the InChIKey of N-[5-(3-chloro-4-oxopyrido[1,2-a]pyrimidin-7-yl)-2-(3-methoxypropoxy)-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The InChIKey is WLIWHLYKGGPMOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF2N4O5S/c1-34-7-2-8-35-22-19(29-36(32,33)20-5-4-16(25)10-18(20)26)9-15(11-28-22)14-3-6-21-27-12-17(24)23(31)30(21)13-14/h3-6,9-13,29H,2,7-8H2,1H3.
What are the key properties of N-[5-(3-chloro-4-oxopyrido[1,2-a]pyrimidin-7-yl)-2-(3-methoxypropoxy)-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
N-[5-(3-chloro-4-oxopyrido[1,2-a]pyrimidin-7-yl)-2-(3-methoxypropoxy)-3-pyridinyl]-2,4-difluorobenzenesulfonamide has a molecular weight of 536.94 g/mol, XLogP of 3.90, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3-chloro-4-oxopyrido[1,2-a]pyrimidin-7-yl)-2-(3-methoxypropoxy)-3-pyridinyl]-2,4-difluorobenzenesulfonamide is sourced from PubChem (CID 118616762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).