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

C30H34Cl2F2N4O5S — CID 59134008

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

N-[1-(2,4-dichlorophenyl)sulfonyl-6-[(3,4-difluorophenyl)methyl]-4,7-dioxo-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]cyclohexanecarboxamide (PubChem CID 59134008) has the molecular formula C30H34Cl2F2N4O5S and a molecular weight of 671.59 g/mol. Its IUPAC name is N-[1-(2,4-dichlorophenyl)sulfonyl-6-[(3,4-difluorophenyl)methyl]-4,7-dioxo-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]cyclohexanecarboxamide.

Molecular Properties

• Compound Name: N-[1-(2,4-dichlorophenyl)sulfonyl-6-[(3,4-difluorophenyl)methyl]-4,7-dioxo-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]cyclohexanecarboxamide
• PubChem CID: 59134008
• Molecular Formula: C30H34Cl2F2N4O5S
• Molecular Weight: 671.59 g/mol
• Exact Mass: 670.16
• IUPAC Name: N-[1-(2,4-dichlorophenyl)sulfonyl-6-[(3,4-difluorophenyl)methyl]-4,7-dioxo-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]cyclohexanecarboxamide
• SMILES: CC(C)N1CC2N(C(=O)C(NC(=O)C3CCCCC3)CN2S(=O)(=O)c2ccc(Cl)cc2Cl)C(Cc2ccc(F)c(F)c2)C1=O
• InChI: InChI=1S/C30H34Cl2F2N4O5S/c1-17(2)36-16-27-37(44(42,43)26-11-9-20(31)14-21(26)32)15-24(35-28(39)19-6-4-3-5-7-19)29(40)38(27)25(30(36)41)13-18-8-10-22(33)23(34)12-18/h8-12,14,17,19,24-25,27H,3-7,13,15-16H2,1-2H3,(H,35,39)
• InChIKey: DGHIXIDQAXFCKN-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 107.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	671.59
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,4-dichlorophenyl)sulfonyl-6-[(3,4-difluorophenyl)methyl]-4,7-dioxo-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]cyclohexanecarboxamide?

The IUPAC name of N-[1-(2,4-dichlorophenyl)sulfonyl-6-[(3,4-difluorophenyl)methyl]-4,7-dioxo-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]cyclohexanecarboxamide (CID 59134008) is N-[1-(2,4-dichlorophenyl)sulfonyl-6-[(3,4-difluorophenyl)methyl]-4,7-dioxo-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]cyclohexanecarboxamide.

What is the SMILES notation for N-[1-(2,4-dichlorophenyl)sulfonyl-6-[(3,4-difluorophenyl)methyl]-4,7-dioxo-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]cyclohexanecarboxamide?

The canonical SMILES for N-[1-(2,4-dichlorophenyl)sulfonyl-6-[(3,4-difluorophenyl)methyl]-4,7-dioxo-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]cyclohexanecarboxamide is CC(C)N1CC2N(C(=O)C(NC(=O)C3CCCCC3)CN2S(=O)(=O)c2ccc(Cl)cc2Cl)C(Cc2ccc(F)c(F)c2)C1=O.

What is the InChIKey of N-[1-(2,4-dichlorophenyl)sulfonyl-6-[(3,4-difluorophenyl)methyl]-4,7-dioxo-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]cyclohexanecarboxamide?

The InChIKey is DGHIXIDQAXFCKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34Cl2F2N4O5S/c1-17(2)36-16-27-37(44(42,43)26-11-9-20(31)14-21(26)32)15-24(35-28(39)19-6-4-3-5-7-19)29(40)38(27)25(30(36)41)13-18-8-10-22(33)23(34)12-18/h8-12,14,17,19,24-25,27H,3-7,13,15-16H2,1-2H3,(H,35,39).

What are the key properties of N-[1-(2,4-dichlorophenyl)sulfonyl-6-[(3,4-difluorophenyl)methyl]-4,7-dioxo-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]cyclohexanecarboxamide?

N-[1-(2,4-dichlorophenyl)sulfonyl-6-[(3,4-difluorophenyl)methyl]-4,7-dioxo-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]cyclohexanecarboxamide has a molecular weight of 671.59 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(2,4-dichlorophenyl)sulfonyl-6-[(3,4-difluorophenyl)methyl]-4,7-dioxo-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]cyclohexanecarboxamide is sourced from PubChem (CID 59134008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).