N-[2-[(3-chlorophenyl)methyl]-9-hydroxy-1,8-dioxopyrido[1,2-a]pyrazin-7-yl]-N-methylmethanesulfonamide

C17H16ClN3O5S — CID 54683356

IUPACN-[2-[(3-chlorophenyl)methyl]-9-hydroxy-1,8-dioxopyrido[1,2-a]pyrazin-7-yl]-N-methylmethanesulfonamide
SMILESCN(c1cn2ccn(Cc3cccc(Cl)c3)c(=O)c2c(O)c1=O)S(C)(=O)=O
InChIInChI=1S/C17H16ClN3O5S/c1-19(27(2,25)26)13-10-20-6-7-21(9-11-4-3-5-12(18)8-11)17(24)14(20)16(23)15(13)22/h3-8,10,23H,9H2,1-2H3
InChIKeyCYIRLRMUNVBBEL-UHFFFAOYSA-N
MW409.85 g/mol
LogP1.26
Rot. Bonds4

About N-[2-[(3-chlorophenyl)methyl]-9-hydroxy-1,8-dioxopyrido[1,2-a]pyrazin-7-yl]-N-methylmethanesulfonamide

N-[2-[(3-chlorophenyl)methyl]-9-hydroxy-1,8-dioxopyrido[1,2-a]pyrazin-7-yl]-N-methylmethanesulfonamide (PubChem CID 54683356) has the molecular formula C17H16ClN3O5S and a molecular weight of 409.85 g/mol. Its IUPAC name is N-[2-[(3-chlorophenyl)methyl]-9-hydroxy-1,8-dioxopyrido[1,2-a]pyrazin-7-yl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[2-[(3-chlorophenyl)methyl]-9-hydroxy-1,8-dioxopyrido[1,2-a]pyrazin-7-yl]-N-methylmethanesulfonamide
PubChem CID54683356
Molecular FormulaC17H16ClN3O5S
Molecular Weight409.85 g/mol
Exact Mass409.05
IUPAC NameN-[2-[(3-chlorophenyl)methyl]-9-hydroxy-1,8-dioxopyrido[1,2-a]pyrazin-7-yl]-N-methylmethanesulfonamide
SMILESCN(c1cn2ccn(Cc3cccc(Cl)c3)c(=O)c2c(O)c1=O)S(C)(=O)=O
InChIInChI=1S/C17H16ClN3O5S/c1-19(27(2,25)26)13-10-20-6-7-21(9-11-4-3-5-12(18)8-11)17(24)14(20)16(23)15(13)22/h3-8,10,23H,9H2,1-2H3
InChIKeyCYIRLRMUNVBBEL-UHFFFAOYSA-N
XLogP1.26
TPSA101.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.85
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-chlorophenyl)methyl]-9-hydroxy-1,8-dioxopyrido[1,2-a]pyrazin-7-yl]-N-methylmethanesulfonamide?
The IUPAC name of N-[2-[(3-chlorophenyl)methyl]-9-hydroxy-1,8-dioxopyrido[1,2-a]pyrazin-7-yl]-N-methylmethanesulfonamide (CID 54683356) is N-[2-[(3-chlorophenyl)methyl]-9-hydroxy-1,8-dioxopyrido[1,2-a]pyrazin-7-yl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[2-[(3-chlorophenyl)methyl]-9-hydroxy-1,8-dioxopyrido[1,2-a]pyrazin-7-yl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[2-[(3-chlorophenyl)methyl]-9-hydroxy-1,8-dioxopyrido[1,2-a]pyrazin-7-yl]-N-methylmethanesulfonamide is CN(c1cn2ccn(Cc3cccc(Cl)c3)c(=O)c2c(O)c1=O)S(C)(=O)=O.
What is the InChIKey of N-[2-[(3-chlorophenyl)methyl]-9-hydroxy-1,8-dioxopyrido[1,2-a]pyrazin-7-yl]-N-methylmethanesulfonamide?
The InChIKey is CYIRLRMUNVBBEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O5S/c1-19(27(2,25)26)13-10-20-6-7-21(9-11-4-3-5-12(18)8-11)17(24)14(20)16(23)15(13)22/h3-8,10,23H,9H2,1-2H3.
What are the key properties of N-[2-[(3-chlorophenyl)methyl]-9-hydroxy-1,8-dioxopyrido[1,2-a]pyrazin-7-yl]-N-methylmethanesulfonamide?
N-[2-[(3-chlorophenyl)methyl]-9-hydroxy-1,8-dioxopyrido[1,2-a]pyrazin-7-yl]-N-methylmethanesulfonamide has a molecular weight of 409.85 g/mol, XLogP of 1.26, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-chlorophenyl)methyl]-9-hydroxy-1,8-dioxopyrido[1,2-a]pyrazin-7-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 54683356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).