4-cyano-N-[2-methoxy-5-(4-oxopyrido[1,2-a]pyrimidin-7-yl)-3-pyridinyl]benzenesulfonamide

C21H15N5O4S — CID 118617088

IUPAC4-cyano-N-[2-methoxy-5-(4-oxopyrido[1,2-a]pyrimidin-7-yl)-3-pyridinyl]benzenesulfonamide
SMILESCOc1ncc(-c2ccc3nccc(=O)n3c2)cc1NS(=O)(=O)c1ccc(C#N)cc1
InChIInChI=1S/C21H15N5O4S/c1-30-21-18(25-31(28,29)17-5-2-14(11-22)3-6-17)10-16(12-24-21)15-4-7-19-23-9-8-20(27)26(19)13-15/h2-10,12-13,25H,1H3
InChIKeyULIFKFINBONNST-UHFFFAOYSA-N
MW433.45 g/mol
LogP2.44
Rot. Bonds5

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

4-cyano-N-[2-methoxy-5-(4-oxopyrido[1,2-a]pyrimidin-7-yl)-3-pyridinyl]benzenesulfonamide (PubChem CID 118617088) has the molecular formula C21H15N5O4S and a molecular weight of 433.45 g/mol. Its IUPAC name is 4-cyano-N-[2-methoxy-5-(4-oxopyrido[1,2-a]pyrimidin-7-yl)-3-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound Name4-cyano-N-[2-methoxy-5-(4-oxopyrido[1,2-a]pyrimidin-7-yl)-3-pyridinyl]benzenesulfonamide
PubChem CID118617088
Molecular FormulaC21H15N5O4S
Molecular Weight433.45 g/mol
Exact Mass433.08
IUPAC Name4-cyano-N-[2-methoxy-5-(4-oxopyrido[1,2-a]pyrimidin-7-yl)-3-pyridinyl]benzenesulfonamide
SMILESCOc1ncc(-c2ccc3nccc(=O)n3c2)cc1NS(=O)(=O)c1ccc(C#N)cc1
InChIInChI=1S/C21H15N5O4S/c1-30-21-18(25-31(28,29)17-5-2-14(11-22)3-6-17)10-16(12-24-21)15-4-7-19-23-9-8-20(27)26(19)13-15/h2-10,12-13,25H,1H3
InChIKeyULIFKFINBONNST-UHFFFAOYSA-N
XLogP2.44
TPSA126.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.45
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[2-methoxy-5-(4-oxopyrido[1,2-a]pyrimidin-7-yl)-3-pyridinyl]benzenesulfonamide?
The IUPAC name of 4-cyano-N-[2-methoxy-5-(4-oxopyrido[1,2-a]pyrimidin-7-yl)-3-pyridinyl]benzenesulfonamide (CID 118617088) is 4-cyano-N-[2-methoxy-5-(4-oxopyrido[1,2-a]pyrimidin-7-yl)-3-pyridinyl]benzenesulfonamide.
What is the SMILES notation for 4-cyano-N-[2-methoxy-5-(4-oxopyrido[1,2-a]pyrimidin-7-yl)-3-pyridinyl]benzenesulfonamide?
The canonical SMILES for 4-cyano-N-[2-methoxy-5-(4-oxopyrido[1,2-a]pyrimidin-7-yl)-3-pyridinyl]benzenesulfonamide is COc1ncc(-c2ccc3nccc(=O)n3c2)cc1NS(=O)(=O)c1ccc(C#N)cc1.
What is the InChIKey of 4-cyano-N-[2-methoxy-5-(4-oxopyrido[1,2-a]pyrimidin-7-yl)-3-pyridinyl]benzenesulfonamide?
The InChIKey is ULIFKFINBONNST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N5O4S/c1-30-21-18(25-31(28,29)17-5-2-14(11-22)3-6-17)10-16(12-24-21)15-4-7-19-23-9-8-20(27)26(19)13-15/h2-10,12-13,25H,1H3.
What are the key properties of 4-cyano-N-[2-methoxy-5-(4-oxopyrido[1,2-a]pyrimidin-7-yl)-3-pyridinyl]benzenesulfonamide?
4-cyano-N-[2-methoxy-5-(4-oxopyrido[1,2-a]pyrimidin-7-yl)-3-pyridinyl]benzenesulfonamide has a molecular weight of 433.45 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[2-methoxy-5-(4-oxopyrido[1,2-a]pyrimidin-7-yl)-3-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 118617088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).