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

C22H29N5O7S — CID 146242963

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

4-[4-[4-(dimethylsulfamoyl)phenyl]-6-(3-ethoxy-3-oxopropyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylic acid (PubChem CID 146242963) has the molecular formula C22H29N5O7S and a molecular weight of 507.57 g/mol. Its IUPAC name is 4-[4-[4-(dimethylsulfamoyl)phenyl]-6-(3-ethoxy-3-oxopropyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[4-[4-(dimethylsulfamoyl)phenyl]-6-(3-ethoxy-3-oxopropyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylic acid
• PubChem CID: 146242963
• Molecular Formula: C22H29N5O7S
• Molecular Weight: 507.57 g/mol
• Exact Mass: 507.18
• IUPAC Name: 4-[4-[4-(dimethylsulfamoyl)phenyl]-6-(3-ethoxy-3-oxopropyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylic acid
• SMILES: CCOC(=O)CCc1cn(-c2ccc(S(=O)(=O)N(C)C)cc2)c(=O)c(N2CCN(C(=O)O)CC2)n1
• InChI: InChI=1S/C22H29N5O7S/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/h6-9,15H,4-5,10-14H2,1-3H3,(H,30,31)
• InChIKey: SKXYFBURZYNMDY-UHFFFAOYSA-N
• XLogP: 0.78
• TPSA: 142.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.57
LogP ≤ 5	0.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 4-[4-[4-(dimethylsulfamoyl)phenyl]-6-(3-ethoxy-3-oxopropyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylic acid (CID 146242963) is 4-[4-[4-(dimethylsulfamoyl)phenyl]-6-(3-ethoxy-3-oxopropyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylic acid.

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

The canonical SMILES for 4-[4-[4-(dimethylsulfamoyl)phenyl]-6-(3-ethoxy-3-oxopropyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylic acid is CCOC(=O)CCc1cn(-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-(3-ethoxy-3-oxopropyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylic acid?

The InChIKey is SKXYFBURZYNMDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O7S/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/h6-9,15H,4-5,10-14H2,1-3H3,(H,30,31).

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

4-[4-[4-(dimethylsulfamoyl)phenyl]-6-(3-ethoxy-3-oxopropyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylic acid has a molecular weight of 507.57 g/mol, XLogP of 0.78, 8 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-(3-ethoxy-3-oxopropyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 146242963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).