4-[4-[4-(dimethylsulfamoyl)phenyl]-6-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-oxopyrazin-2-yl]piperazine-1-carboxylic acid

C22H27N5O7S — CID 146243087

About 4-[4-[4-(dimethylsulfamoyl)phenyl]-6-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-oxopyrazin-2-yl]piperazine-1-carboxylic acid

4-[4-[4-(dimethylsulfamoyl)phenyl]-6-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-oxopyrazin-2-yl]piperazine-1-carboxylic acid (PubChem CID 146243087) has the molecular formula C22H27N5O7S and a molecular weight of 505.55 g/mol. Its IUPAC name is 4-[4-[4-(dimethylsulfamoyl)phenyl]-6-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-oxopyrazin-2-yl]piperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[4-[4-(dimethylsulfamoyl)phenyl]-6-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-oxopyrazin-2-yl]piperazine-1-carboxylic acid
• PubChem CID: 146243087
• Molecular Formula: C22H27N5O7S
• Molecular Weight: 505.55 g/mol
• Exact Mass: 505.16
• IUPAC Name: 4-[4-[4-(dimethylsulfamoyl)phenyl]-6-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-oxopyrazin-2-yl]piperazine-1-carboxylic acid
• SMILES: CCOC(=O)/C=C/c1cn(-c2ccc(S(=O)(=O)N(C)C)cc2)c(=O)c(N2CCN(C(=O)O)CC2)n1
• InChI: InChI=1S/C22H27N5O7S/c1-4-34-19(28)10-5-16-15-27(17-6-8-18(9-7-17)35(32,33)24(2)3)21(29)20(23-16)25-11-13-26(14-12-25)22(30)31/h5-10,15H,4,11-14H2,1-3H3,(H,30,31)/b10-5+
• InChIKey: SSMBDGSGSMBQPR-BJMVGYQFSA-N
• XLogP: 0.86
• TPSA: 142.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.55
LogP ≤ 5	0.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(dimethylsulfamoyl)phenyl]-6-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-oxopyrazin-2-yl]piperazine-1-carboxylic acid?

The IUPAC name of 4-[4-[4-(dimethylsulfamoyl)phenyl]-6-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-oxopyrazin-2-yl]piperazine-1-carboxylic acid (CID 146243087) is 4-[4-[4-(dimethylsulfamoyl)phenyl]-6-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-oxopyrazin-2-yl]piperazine-1-carboxylic acid.

What is the SMILES notation for 4-[4-[4-(dimethylsulfamoyl)phenyl]-6-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-oxopyrazin-2-yl]piperazine-1-carboxylic acid?

The canonical SMILES for 4-[4-[4-(dimethylsulfamoyl)phenyl]-6-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-oxopyrazin-2-yl]piperazine-1-carboxylic acid is CCOC(=O)/C=C/c1cn(-c2ccc(S(=O)(=O)N(C)C)cc2)c(=O)c(N2CCN(C(=O)O)CC2)n1.

What is the InChIKey of 4-[4-[4-(dimethylsulfamoyl)phenyl]-6-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-oxopyrazin-2-yl]piperazine-1-carboxylic acid?

The InChIKey is SSMBDGSGSMBQPR-BJMVGYQFSA-N. The full InChI is InChI=1S/C22H27N5O7S/c1-4-34-19(28)10-5-16-15-27(17-6-8-18(9-7-17)35(32,33)24(2)3)21(29)20(23-16)25-11-13-26(14-12-25)22(30)31/h5-10,15H,4,11-14H2,1-3H3,(H,30,31)/b10-5+.

What are the key properties of 4-[4-[4-(dimethylsulfamoyl)phenyl]-6-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-oxopyrazin-2-yl]piperazine-1-carboxylic acid?

4-[4-[4-(dimethylsulfamoyl)phenyl]-6-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-oxopyrazin-2-yl]piperazine-1-carboxylic acid has a molecular weight of 505.55 g/mol, XLogP of 0.86, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-(dimethylsulfamoyl)phenyl]-6-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-oxopyrazin-2-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 146243087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).