1-(3-aminophenyl)sulfonyl-6-[(4-chlorophenyl)methyl]-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione

C23H27ClN4O4S — CID 89058583

IUPAC1-(3-aminophenyl)sulfonyl-6-[(4-chlorophenyl)methyl]-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione
SMILESCC(C)N1CC2N(C(=O)CCN2S(=O)(=O)c2cccc(N)c2)C(Cc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C23H27ClN4O4S/c1-15(2)26-14-21-27(33(31,32)19-5-3-4-18(25)13-19)11-10-22(29)28(21)20(23(26)30)12-16-6-8-17(24)9-7-16/h3-9,13,15,20-21H,10-12,14,25H2,1-2H3
InChIKeyYHKPEXUJYORYJL-UHFFFAOYSA-N
MW491.01 g/mol
LogP2.33
Rot. Bonds5

About 1-(3-aminophenyl)sulfonyl-6-[(4-chlorophenyl)methyl]-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione

1-(3-aminophenyl)sulfonyl-6-[(4-chlorophenyl)methyl]-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione (PubChem CID 89058583) has the molecular formula C23H27ClN4O4S and a molecular weight of 491.01 g/mol. Its IUPAC name is 1-(3-aminophenyl)sulfonyl-6-[(4-chlorophenyl)methyl]-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione.

Molecular Properties

Compound Name1-(3-aminophenyl)sulfonyl-6-[(4-chlorophenyl)methyl]-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione
PubChem CID89058583
Molecular FormulaC23H27ClN4O4S
Molecular Weight491.01 g/mol
Exact Mass490.14
IUPAC Name1-(3-aminophenyl)sulfonyl-6-[(4-chlorophenyl)methyl]-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione
SMILESCC(C)N1CC2N(C(=O)CCN2S(=O)(=O)c2cccc(N)c2)C(Cc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C23H27ClN4O4S/c1-15(2)26-14-21-27(33(31,32)19-5-3-4-18(25)13-19)11-10-22(29)28(21)20(23(26)30)12-16-6-8-17(24)9-7-16/h3-9,13,15,20-21H,10-12,14,25H2,1-2H3
InChIKeyYHKPEXUJYORYJL-UHFFFAOYSA-N
XLogP2.33
TPSA104.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.01
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-aminophenyl)sulfonyl-6-[(4-chlorophenyl)methyl]-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione?
The IUPAC name of 1-(3-aminophenyl)sulfonyl-6-[(4-chlorophenyl)methyl]-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione (CID 89058583) is 1-(3-aminophenyl)sulfonyl-6-[(4-chlorophenyl)methyl]-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione.
What is the SMILES notation for 1-(3-aminophenyl)sulfonyl-6-[(4-chlorophenyl)methyl]-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione?
The canonical SMILES for 1-(3-aminophenyl)sulfonyl-6-[(4-chlorophenyl)methyl]-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione is CC(C)N1CC2N(C(=O)CCN2S(=O)(=O)c2cccc(N)c2)C(Cc2ccc(Cl)cc2)C1=O.
What is the InChIKey of 1-(3-aminophenyl)sulfonyl-6-[(4-chlorophenyl)methyl]-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione?
The InChIKey is YHKPEXUJYORYJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4O4S/c1-15(2)26-14-21-27(33(31,32)19-5-3-4-18(25)13-19)11-10-22(29)28(21)20(23(26)30)12-16-6-8-17(24)9-7-16/h3-9,13,15,20-21H,10-12,14,25H2,1-2H3.
What are the key properties of 1-(3-aminophenyl)sulfonyl-6-[(4-chlorophenyl)methyl]-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione?
1-(3-aminophenyl)sulfonyl-6-[(4-chlorophenyl)methyl]-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione has a molecular weight of 491.01 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminophenyl)sulfonyl-6-[(4-chlorophenyl)methyl]-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione is sourced from PubChem (CID 89058583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).