N-[6-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)sulfonyl-4,7-dioxo-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]pyrazine-2-carboxamide

C28H27Cl3N6O5S — CID 59134259

IUPACN-[6-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)sulfonyl-4,7-dioxo-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]pyrazine-2-carboxamide
SMILESCC(C)N1CC2N(C(=O)C(NC(=O)c3cnccn3)CN2S(=O)(=O)c2ccc(Cl)cc2Cl)C(Cc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C28H27Cl3N6O5S/c1-16(2)35-15-25-36(43(41,42)24-8-7-19(30)12-20(24)31)14-22(34-26(38)21-13-32-9-10-33-21)27(39)37(25)23(28(35)40)11-17-3-5-18(29)6-4-17/h3-10,12-13,16,22-23,25H,11,14-15H2,1-2H3,(H,34,38)
InChIKeyOCZFSHUJZZZBBB-UHFFFAOYSA-N
MW665.99 g/mol
LogP3.26
Rot. Bonds7

About N-[6-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)sulfonyl-4,7-dioxo-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]pyrazine-2-carboxamide

N-[6-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)sulfonyl-4,7-dioxo-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]pyrazine-2-carboxamide (PubChem CID 59134259) has the molecular formula C28H27Cl3N6O5S and a molecular weight of 665.99 g/mol. Its IUPAC name is N-[6-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)sulfonyl-4,7-dioxo-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[6-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)sulfonyl-4,7-dioxo-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]pyrazine-2-carboxamide
PubChem CID59134259
Molecular FormulaC28H27Cl3N6O5S
Molecular Weight665.99 g/mol
Exact Mass664.08
IUPAC NameN-[6-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)sulfonyl-4,7-dioxo-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]pyrazine-2-carboxamide
SMILESCC(C)N1CC2N(C(=O)C(NC(=O)c3cnccn3)CN2S(=O)(=O)c2ccc(Cl)cc2Cl)C(Cc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C28H27Cl3N6O5S/c1-16(2)35-15-25-36(43(41,42)24-8-7-19(30)12-20(24)31)14-22(34-26(38)21-13-32-9-10-33-21)27(39)37(25)23(28(35)40)11-17-3-5-18(29)6-4-17/h3-10,12-13,16,22-23,25H,11,14-15H2,1-2H3,(H,34,38)
InChIKeyOCZFSHUJZZZBBB-UHFFFAOYSA-N
XLogP3.26
TPSA132.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500665.99
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[6-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)sulfonyl-4,7-dioxo-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]pyrazine-2-carboxamide?
The IUPAC name of N-[6-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)sulfonyl-4,7-dioxo-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]pyrazine-2-carboxamide (CID 59134259) is N-[6-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)sulfonyl-4,7-dioxo-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]pyrazine-2-carboxamide.
What is the SMILES notation for N-[6-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)sulfonyl-4,7-dioxo-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]pyrazine-2-carboxamide?
The canonical SMILES for N-[6-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)sulfonyl-4,7-dioxo-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]pyrazine-2-carboxamide is CC(C)N1CC2N(C(=O)C(NC(=O)c3cnccn3)CN2S(=O)(=O)c2ccc(Cl)cc2Cl)C(Cc2ccc(Cl)cc2)C1=O.
What is the InChIKey of N-[6-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)sulfonyl-4,7-dioxo-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]pyrazine-2-carboxamide?
The InChIKey is OCZFSHUJZZZBBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27Cl3N6O5S/c1-16(2)35-15-25-36(43(41,42)24-8-7-19(30)12-20(24)31)14-22(34-26(38)21-13-32-9-10-33-21)27(39)37(25)23(28(35)40)11-17-3-5-18(29)6-4-17/h3-10,12-13,16,22-23,25H,11,14-15H2,1-2H3,(H,34,38).
What are the key properties of N-[6-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)sulfonyl-4,7-dioxo-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]pyrazine-2-carboxamide?
N-[6-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)sulfonyl-4,7-dioxo-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]pyrazine-2-carboxamide has a molecular weight of 665.99 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)sulfonyl-4,7-dioxo-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 59134259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).