tert-butyl 4-[4-[4-(dimethylsulfamoyl)phenyl]-6-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-oxopyrazin-2-yl]piperazine-1-carboxylate;ethane

C28H41N5O7S — CID 153363132

About tert-butyl 4-[4-[4-(dimethylsulfamoyl)phenyl]-6-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-oxopyrazin-2-yl]piperazine-1-carboxylate;ethane

tert-butyl 4-[4-[4-(dimethylsulfamoyl)phenyl]-6-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-oxopyrazin-2-yl]piperazine-1-carboxylate;ethane (PubChem CID 153363132) has the molecular formula C28H41N5O7S and a molecular weight of 591.73 g/mol. Its IUPAC name is tert-butyl 4-[4-[4-(dimethylsulfamoyl)phenyl]-6-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-oxopyrazin-2-yl]piperazine-1-carboxylate;ethane.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[4-(dimethylsulfamoyl)phenyl]-6-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-oxopyrazin-2-yl]piperazine-1-carboxylate;ethane
• PubChem CID: 153363132
• Molecular Formula: C28H41N5O7S
• Molecular Weight: 591.73 g/mol
• Exact Mass: 591.27
• IUPAC Name: tert-butyl 4-[4-[4-(dimethylsulfamoyl)phenyl]-6-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-oxopyrazin-2-yl]piperazine-1-carboxylate;ethane
• SMILES: CC.CCOC(=O)/C=C/c1cn(-c2ccc(S(=O)(=O)N(C)C)cc2)c(=O)c(N2CCN(C(=O)OC(C)(C)C)CC2)n1
• InChI: InChI=1S/C26H35N5O7S.C2H6/c1-7-37-22(32)13-8-19-18-31(20-9-11-21(12-10-20)39(35,36)28(5)6)24(33)23(27-19)29-14-16-30(17-15-29)25(34)38-26(2,3)4;1-2/h8-13,18H,7,14-17H2,1-6H3;1-2H3/b13-8+
• InChIKey: IMCUQRXCIBSBDY-FNXZNAJJSA-N
• XLogP: 3.14
• TPSA: 131.35 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.73
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[4-(dimethylsulfamoyl)phenyl]-6-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-oxopyrazin-2-yl]piperazine-1-carboxylate;ethane?

The IUPAC name of tert-butyl 4-[4-[4-(dimethylsulfamoyl)phenyl]-6-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-oxopyrazin-2-yl]piperazine-1-carboxylate;ethane (CID 153363132) is tert-butyl 4-[4-[4-(dimethylsulfamoyl)phenyl]-6-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-oxopyrazin-2-yl]piperazine-1-carboxylate;ethane.

What is the SMILES notation for tert-butyl 4-[4-[4-(dimethylsulfamoyl)phenyl]-6-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-oxopyrazin-2-yl]piperazine-1-carboxylate;ethane?

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

What is the InChIKey of tert-butyl 4-[4-[4-(dimethylsulfamoyl)phenyl]-6-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-oxopyrazin-2-yl]piperazine-1-carboxylate;ethane?

The InChIKey is IMCUQRXCIBSBDY-FNXZNAJJSA-N. The full InChI is InChI=1S/C26H35N5O7S.C2H6/c1-7-37-22(32)13-8-19-18-31(20-9-11-21(12-10-20)39(35,36)28(5)6)24(33)23(27-19)29-14-16-30(17-15-29)25(34)38-26(2,3)4;1-2/h8-13,18H,7,14-17H2,1-6H3;1-2H3/b13-8+;.

What are the key properties of tert-butyl 4-[4-[4-(dimethylsulfamoyl)phenyl]-6-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-oxopyrazin-2-yl]piperazine-1-carboxylate;ethane?

tert-butyl 4-[4-[4-(dimethylsulfamoyl)phenyl]-6-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-oxopyrazin-2-yl]piperazine-1-carboxylate;ethane has a molecular weight of 591.73 g/mol, XLogP of 3.14, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[4-(dimethylsulfamoyl)phenyl]-6-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-oxopyrazin-2-yl]piperazine-1-carboxylate;ethane is sourced from PubChem (CID 153363132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).