ethyl 4-[3-[4-(2-phenylethylsulfamoyl)phenyl]propanoyl]piperazine-1-carboxylate

C24H31N3O5S — CID 2957807

IUPACethyl 4-[3-[4-(2-phenylethylsulfamoyl)phenyl]propanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CCc2ccc(S(=O)(=O)NCCc3ccccc3)cc2)CC1
InChIInChI=1S/C24H31N3O5S/c1-2-32-24(29)27-18-16-26(17-19-27)23(28)13-10-21-8-11-22(12-9-21)33(30,31)25-15-14-20-6-4-3-5-7-20/h3-9,11-12,25H,2,10,13-19H2,1H3
InChIKeyYYSGHHHBVNUYTR-UHFFFAOYSA-N
MW473.60 g/mol
LogP2.44
Rot. Bonds9

About ethyl 4-[3-[4-(2-phenylethylsulfamoyl)phenyl]propanoyl]piperazine-1-carboxylate

ethyl 4-[3-[4-(2-phenylethylsulfamoyl)phenyl]propanoyl]piperazine-1-carboxylate (PubChem CID 2957807) has the molecular formula C24H31N3O5S and a molecular weight of 473.60 g/mol. Its IUPAC name is ethyl 4-[3-[4-(2-phenylethylsulfamoyl)phenyl]propanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-[4-(2-phenylethylsulfamoyl)phenyl]propanoyl]piperazine-1-carboxylate
PubChem CID2957807
Molecular FormulaC24H31N3O5S
Molecular Weight473.60 g/mol
Exact Mass473.20
IUPAC Nameethyl 4-[3-[4-(2-phenylethylsulfamoyl)phenyl]propanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CCc2ccc(S(=O)(=O)NCCc3ccccc3)cc2)CC1
InChIInChI=1S/C24H31N3O5S/c1-2-32-24(29)27-18-16-26(17-19-27)23(28)13-10-21-8-11-22(12-9-21)33(30,31)25-15-14-20-6-4-3-5-7-20/h3-9,11-12,25H,2,10,13-19H2,1H3
InChIKeyYYSGHHHBVNUYTR-UHFFFAOYSA-N
XLogP2.44
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.60
LogP ≤ 52.44
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-(2-phenylethylsulfamoyl)phenyl]propanoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3-[4-(2-phenylethylsulfamoyl)phenyl]propanoyl]piperazine-1-carboxylate (CID 2957807) is ethyl 4-[3-[4-(2-phenylethylsulfamoyl)phenyl]propanoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-[4-(2-phenylethylsulfamoyl)phenyl]propanoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-[4-(2-phenylethylsulfamoyl)phenyl]propanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CCc2ccc(S(=O)(=O)NCCc3ccccc3)cc2)CC1.
What is the InChIKey of ethyl 4-[3-[4-(2-phenylethylsulfamoyl)phenyl]propanoyl]piperazine-1-carboxylate?
The InChIKey is YYSGHHHBVNUYTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O5S/c1-2-32-24(29)27-18-16-26(17-19-27)23(28)13-10-21-8-11-22(12-9-21)33(30,31)25-15-14-20-6-4-3-5-7-20/h3-9,11-12,25H,2,10,13-19H2,1H3.
What are the key properties of ethyl 4-[3-[4-(2-phenylethylsulfamoyl)phenyl]propanoyl]piperazine-1-carboxylate?
ethyl 4-[3-[4-(2-phenylethylsulfamoyl)phenyl]propanoyl]piperazine-1-carboxylate has a molecular weight of 473.60 g/mol, XLogP of 2.44, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[4-(2-phenylethylsulfamoyl)phenyl]propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 2957807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).