[1-(benzenesulfonyl)-6-[(4-chlorophenyl)methyl]-4,7-dioxo-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]-benzylcarbamic acid

C31H33ClN4O6S — CID 68693409

IUPAC[1-(benzenesulfonyl)-6-[(4-chlorophenyl)methyl]-4,7-dioxo-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]-benzylcarbamic acid
SMILESCC(C)N1CC2N(C(=O)C(N(Cc3ccccc3)C(=O)O)CN2S(=O)(=O)c2ccccc2)C(Cc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C31H33ClN4O6S/c1-21(2)33-20-28-35(43(41,42)25-11-7-4-8-12-25)19-27(34(31(39)40)18-23-9-5-3-6-10-23)30(38)36(28)26(29(33)37)17-22-13-15-24(32)16-14-22/h3-16,21,26-28H,17-20H2,1-2H3,(H,39,40)
InChIKeyGBXDCIGGPUZWNE-UHFFFAOYSA-N
MW625.15 g/mol
LogP3.91
Rot. Bonds8

About [1-(benzenesulfonyl)-6-[(4-chlorophenyl)methyl]-4,7-dioxo-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]-benzylcarbamic acid

[1-(benzenesulfonyl)-6-[(4-chlorophenyl)methyl]-4,7-dioxo-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]-benzylcarbamic acid (PubChem CID 68693409) has the molecular formula C31H33ClN4O6S and a molecular weight of 625.15 g/mol. Its IUPAC name is [1-(benzenesulfonyl)-6-[(4-chlorophenyl)methyl]-4,7-dioxo-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]-benzylcarbamic acid.

Molecular Properties

Compound Name[1-(benzenesulfonyl)-6-[(4-chlorophenyl)methyl]-4,7-dioxo-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]-benzylcarbamic acid
PubChem CID68693409
Molecular FormulaC31H33ClN4O6S
Molecular Weight625.15 g/mol
Exact Mass624.18
IUPAC Name[1-(benzenesulfonyl)-6-[(4-chlorophenyl)methyl]-4,7-dioxo-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]-benzylcarbamic acid
SMILESCC(C)N1CC2N(C(=O)C(N(Cc3ccccc3)C(=O)O)CN2S(=O)(=O)c2ccccc2)C(Cc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C31H33ClN4O6S/c1-21(2)33-20-28-35(43(41,42)25-11-7-4-8-12-25)19-27(34(31(39)40)18-23-9-5-3-6-10-23)30(38)36(28)26(29(33)37)17-22-13-15-24(32)16-14-22/h3-16,21,26-28H,17-20H2,1-2H3,(H,39,40)
InChIKeyGBXDCIGGPUZWNE-UHFFFAOYSA-N
XLogP3.91
TPSA118.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.15
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [1-(benzenesulfonyl)-6-[(4-chlorophenyl)methyl]-4,7-dioxo-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]-benzylcarbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-(benzenesulfonyl)-6-[(4-chlorophenyl)methyl]-4,7-dioxo-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]-benzylcarbamic acid?
The IUPAC name of [1-(benzenesulfonyl)-6-[(4-chlorophenyl)methyl]-4,7-dioxo-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]-benzylcarbamic acid (CID 68693409) is [1-(benzenesulfonyl)-6-[(4-chlorophenyl)methyl]-4,7-dioxo-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]-benzylcarbamic acid.
What is the SMILES notation for [1-(benzenesulfonyl)-6-[(4-chlorophenyl)methyl]-4,7-dioxo-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]-benzylcarbamic acid?
The canonical SMILES for [1-(benzenesulfonyl)-6-[(4-chlorophenyl)methyl]-4,7-dioxo-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]-benzylcarbamic acid is CC(C)N1CC2N(C(=O)C(N(Cc3ccccc3)C(=O)O)CN2S(=O)(=O)c2ccccc2)C(Cc2ccc(Cl)cc2)C1=O.
What is the InChIKey of [1-(benzenesulfonyl)-6-[(4-chlorophenyl)methyl]-4,7-dioxo-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]-benzylcarbamic acid?
The InChIKey is GBXDCIGGPUZWNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClN4O6S/c1-21(2)33-20-28-35(43(41,42)25-11-7-4-8-12-25)19-27(34(31(39)40)18-23-9-5-3-6-10-23)30(38)36(28)26(29(33)37)17-22-13-15-24(32)16-14-22/h3-16,21,26-28H,17-20H2,1-2H3,(H,39,40).
What are the key properties of [1-(benzenesulfonyl)-6-[(4-chlorophenyl)methyl]-4,7-dioxo-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]-benzylcarbamic acid?
[1-(benzenesulfonyl)-6-[(4-chlorophenyl)methyl]-4,7-dioxo-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]-benzylcarbamic acid has a molecular weight of 625.15 g/mol, XLogP of 3.91, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(benzenesulfonyl)-6-[(4-chlorophenyl)methyl]-4,7-dioxo-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]-benzylcarbamic acid is sourced from PubChem (CID 68693409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).