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]pyrrolidine-2-carboxamide

C28H32Cl3N5O5S — CID 59134101

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]pyrrolidine-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]pyrrolidine-2-carboxamide (PubChem CID 59134101) has the molecular formula C28H32Cl3N5O5S and a molecular weight of 657.02 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]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 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]pyrrolidine-2-carboxamide
• PubChem CID: 59134101
• Molecular Formula: C28H32Cl3N5O5S
• Molecular Weight: 657.02 g/mol
• Exact Mass: 655.12
• IUPAC Name: 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]pyrrolidine-2-carboxamide
• SMILES: CC(C)N1CC2N(C(=O)C(NC(=O)C3CCCN3)CN2S(=O)(=O)c2ccc(Cl)cc2Cl)C(Cc2ccc(Cl)cc2)C1=O
• InChI: InChI=1S/C28H32Cl3N5O5S/c1-16(2)34-15-25-35(42(40,41)24-10-9-19(30)13-20(24)31)14-22(33-26(37)21-4-3-11-32-21)27(38)36(25)23(28(34)39)12-17-5-7-18(29)8-6-17/h5-10,13,16,21-23,25,32H,3-4,11-12,14-15H2,1-2H3,(H,33,37)
• InChIKey: ZNKLJCYRQJNNFX-UHFFFAOYSA-N
• XLogP: 2.90
• TPSA: 119.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	657.02
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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]pyrrolidine-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]pyrrolidine-2-carboxamide (CID 59134101) 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]pyrrolidine-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]pyrrolidine-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]pyrrolidine-2-carboxamide is CC(C)N1CC2N(C(=O)C(NC(=O)C3CCCN3)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]pyrrolidine-2-carboxamide?

The InChIKey is ZNKLJCYRQJNNFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32Cl3N5O5S/c1-16(2)34-15-25-35(42(40,41)24-10-9-19(30)13-20(24)31)14-22(33-26(37)21-4-3-11-32-21)27(38)36(25)23(28(34)39)12-17-5-7-18(29)8-6-17/h5-10,13,16,21-23,25,32H,3-4,11-12,14-15H2,1-2H3,(H,33,37).

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]pyrrolidine-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]pyrrolidine-2-carboxamide has a molecular weight of 657.02 g/mol, XLogP of 2.90, 7 rotatable bonds, 2 hydrogen bond donors, and 6 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]pyrrolidine-2-carboxamide is sourced from PubChem (CID 59134101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).