ethyl 4-[3-[4-(tert-butylsulfamoyl)phenyl]propanoyl]piperazine-1-carboxylate

C20H31N3O5S — CID 1090665

IUPACethyl 4-[3-[4-(tert-butylsulfamoyl)phenyl]propanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CCc2ccc(S(=O)(=O)NC(C)(C)C)cc2)CC1
InChIInChI=1S/C20H31N3O5S/c1-5-28-19(25)23-14-12-22(13-15-23)18(24)11-8-16-6-9-17(10-7-16)29(26,27)21-20(2,3)4/h6-7,9-10,21H,5,8,11-15H2,1-4H3
InChIKeyFIHLWSZAHAOGFS-UHFFFAOYSA-N
MW425.55 g/mol
LogP2.00
Rot. Bonds6

About ethyl 4-[3-[4-(tert-butylsulfamoyl)phenyl]propanoyl]piperazine-1-carboxylate

ethyl 4-[3-[4-(tert-butylsulfamoyl)phenyl]propanoyl]piperazine-1-carboxylate (PubChem CID 1090665) has the molecular formula C20H31N3O5S and a molecular weight of 425.55 g/mol. Its IUPAC name is ethyl 4-[3-[4-(tert-butylsulfamoyl)phenyl]propanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-[4-(tert-butylsulfamoyl)phenyl]propanoyl]piperazine-1-carboxylate
PubChem CID1090665
Molecular FormulaC20H31N3O5S
Molecular Weight425.55 g/mol
Exact Mass425.20
IUPAC Nameethyl 4-[3-[4-(tert-butylsulfamoyl)phenyl]propanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CCc2ccc(S(=O)(=O)NC(C)(C)C)cc2)CC1
InChIInChI=1S/C20H31N3O5S/c1-5-28-19(25)23-14-12-22(13-15-23)18(24)11-8-16-6-9-17(10-7-16)29(26,27)21-20(2,3)4/h6-7,9-10,21H,5,8,11-15H2,1-4H3
InChIKeyFIHLWSZAHAOGFS-UHFFFAOYSA-N
XLogP2.00
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[4-(tert-butylsulfamoyl)phenyl]propanoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3-[4-(tert-butylsulfamoyl)phenyl]propanoyl]piperazine-1-carboxylate (CID 1090665) is ethyl 4-[3-[4-(tert-butylsulfamoyl)phenyl]propanoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-[4-(tert-butylsulfamoyl)phenyl]propanoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-[4-(tert-butylsulfamoyl)phenyl]propanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CCc2ccc(S(=O)(=O)NC(C)(C)C)cc2)CC1.
What is the InChIKey of ethyl 4-[3-[4-(tert-butylsulfamoyl)phenyl]propanoyl]piperazine-1-carboxylate?
The InChIKey is FIHLWSZAHAOGFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O5S/c1-5-28-19(25)23-14-12-22(13-15-23)18(24)11-8-16-6-9-17(10-7-16)29(26,27)21-20(2,3)4/h6-7,9-10,21H,5,8,11-15H2,1-4H3.
What are the key properties of ethyl 4-[3-[4-(tert-butylsulfamoyl)phenyl]propanoyl]piperazine-1-carboxylate?
ethyl 4-[3-[4-(tert-butylsulfamoyl)phenyl]propanoyl]piperazine-1-carboxylate has a molecular weight of 425.55 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[4-(tert-butylsulfamoyl)phenyl]propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 1090665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).