tert-butyl 4-[2-[3-[4-(diethylsulfamoyl)phenyl]prop-2-enoylamino]ethyl]piperazine-1-carboxylate

C24H38N4O5S — CID 55991910

IUPACtert-butyl 4-[2-[3-[4-(diethylsulfamoyl)phenyl]prop-2-enoylamino]ethyl]piperazine-1-carboxylate
SMILESCCN(CC)S(=O)(=O)c1ccc(C=CC(=O)NCCN2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C24H38N4O5S/c1-6-28(7-2)34(31,32)21-11-8-20(9-12-21)10-13-22(29)25-14-15-26-16-18-27(19-17-26)23(30)33-24(3,4)5/h8-13H,6-7,14-19H2,1-5H3,(H,25,29)
InChIKeyHUBPVOLJXTXGHI-UHFFFAOYSA-N
MW494.66 g/mol
LogP2.40
Rot. Bonds9

About tert-butyl 4-[2-[3-[4-(diethylsulfamoyl)phenyl]prop-2-enoylamino]ethyl]piperazine-1-carboxylate

tert-butyl 4-[2-[3-[4-(diethylsulfamoyl)phenyl]prop-2-enoylamino]ethyl]piperazine-1-carboxylate (PubChem CID 55991910) has the molecular formula C24H38N4O5S and a molecular weight of 494.66 g/mol. Its IUPAC name is tert-butyl 4-[2-[3-[4-(diethylsulfamoyl)phenyl]prop-2-enoylamino]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[3-[4-(diethylsulfamoyl)phenyl]prop-2-enoylamino]ethyl]piperazine-1-carboxylate
PubChem CID55991910
Molecular FormulaC24H38N4O5S
Molecular Weight494.66 g/mol
Exact Mass494.26
IUPAC Nametert-butyl 4-[2-[3-[4-(diethylsulfamoyl)phenyl]prop-2-enoylamino]ethyl]piperazine-1-carboxylate
SMILESCCN(CC)S(=O)(=O)c1ccc(C=CC(=O)NCCN2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C24H38N4O5S/c1-6-28(7-2)34(31,32)21-11-8-20(9-12-21)10-13-22(29)25-14-15-26-16-18-27(19-17-26)23(30)33-24(3,4)5/h8-13H,6-7,14-19H2,1-5H3,(H,25,29)
InChIKeyHUBPVOLJXTXGHI-UHFFFAOYSA-N
XLogP2.40
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.66
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[3-[4-(diethylsulfamoyl)phenyl]prop-2-enoylamino]ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[3-[4-(diethylsulfamoyl)phenyl]prop-2-enoylamino]ethyl]piperazine-1-carboxylate (CID 55991910) is tert-butyl 4-[2-[3-[4-(diethylsulfamoyl)phenyl]prop-2-enoylamino]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[3-[4-(diethylsulfamoyl)phenyl]prop-2-enoylamino]ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[3-[4-(diethylsulfamoyl)phenyl]prop-2-enoylamino]ethyl]piperazine-1-carboxylate is CCN(CC)S(=O)(=O)c1ccc(C=CC(=O)NCCN2CCN(C(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl 4-[2-[3-[4-(diethylsulfamoyl)phenyl]prop-2-enoylamino]ethyl]piperazine-1-carboxylate?
The InChIKey is HUBPVOLJXTXGHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N4O5S/c1-6-28(7-2)34(31,32)21-11-8-20(9-12-21)10-13-22(29)25-14-15-26-16-18-27(19-17-26)23(30)33-24(3,4)5/h8-13H,6-7,14-19H2,1-5H3,(H,25,29).
What are the key properties of tert-butyl 4-[2-[3-[4-(diethylsulfamoyl)phenyl]prop-2-enoylamino]ethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[3-[4-(diethylsulfamoyl)phenyl]prop-2-enoylamino]ethyl]piperazine-1-carboxylate has a molecular weight of 494.66 g/mol, XLogP of 2.40, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[3-[4-(diethylsulfamoyl)phenyl]prop-2-enoylamino]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 55991910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).