N-[(9-hydroxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]-4-methylbenzenesulfonamide

C19H23N3O5S — CID 118624445

IUPACN-[(9-hydroxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCc2cc(=O)c(O)c3n2CCN(C(C)C)C3=O)cc1
InChIInChI=1S/C19H23N3O5S/c1-12(2)21-8-9-22-14(10-16(23)18(24)17(22)19(21)25)11-20-28(26,27)15-6-4-13(3)5-7-15/h4-7,10,12,20,24H,8-9,11H2,1-3H3
InChIKeyTXRLAWAGWCNITN-UHFFFAOYSA-N
MW405.48 g/mol
LogP1.21
Rot. Bonds5

About N-[(9-hydroxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]-4-methylbenzenesulfonamide

N-[(9-hydroxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]-4-methylbenzenesulfonamide (PubChem CID 118624445) has the molecular formula C19H23N3O5S and a molecular weight of 405.48 g/mol. Its IUPAC name is N-[(9-hydroxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(9-hydroxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]-4-methylbenzenesulfonamide
PubChem CID118624445
Molecular FormulaC19H23N3O5S
Molecular Weight405.48 g/mol
Exact Mass405.14
IUPAC NameN-[(9-hydroxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCc2cc(=O)c(O)c3n2CCN(C(C)C)C3=O)cc1
InChIInChI=1S/C19H23N3O5S/c1-12(2)21-8-9-22-14(10-16(23)18(24)17(22)19(21)25)11-20-28(26,27)15-6-4-13(3)5-7-15/h4-7,10,12,20,24H,8-9,11H2,1-3H3
InChIKeyTXRLAWAGWCNITN-UHFFFAOYSA-N
XLogP1.21
TPSA108.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(9-hydroxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(9-hydroxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]-4-methylbenzenesulfonamide (CID 118624445) is N-[(9-hydroxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(9-hydroxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(9-hydroxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCc2cc(=O)c(O)c3n2CCN(C(C)C)C3=O)cc1.
What is the InChIKey of N-[(9-hydroxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]-4-methylbenzenesulfonamide?
The InChIKey is TXRLAWAGWCNITN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O5S/c1-12(2)21-8-9-22-14(10-16(23)18(24)17(22)19(21)25)11-20-28(26,27)15-6-4-13(3)5-7-15/h4-7,10,12,20,24H,8-9,11H2,1-3H3.
What are the key properties of N-[(9-hydroxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]-4-methylbenzenesulfonamide?
N-[(9-hydroxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]-4-methylbenzenesulfonamide has a molecular weight of 405.48 g/mol, XLogP of 1.21, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(9-hydroxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 118624445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).