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

C20H31N3O5S — CID 2950527

IUPACethyl 4-[3-[4-(2-methylpropylsulfamoyl)phenyl]propanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CCc2ccc(S(=O)(=O)NCC(C)C)cc2)CC1
InChIInChI=1S/C20H31N3O5S/c1-4-28-20(25)23-13-11-22(12-14-23)19(24)10-7-17-5-8-18(9-6-17)29(26,27)21-15-16(2)3/h5-6,8-9,16,21H,4,7,10-15H2,1-3H3
InChIKeySQPGBUNYWNCTFJ-UHFFFAOYSA-N
MW425.55 g/mol
LogP1.85
Rot. Bonds8

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

ethyl 4-[3-[4-(2-methylpropylsulfamoyl)phenyl]propanoyl]piperazine-1-carboxylate (PubChem CID 2950527) has the molecular formula C20H31N3O5S and a molecular weight of 425.55 g/mol. Its IUPAC name is ethyl 4-[3-[4-(2-methylpropylsulfamoyl)phenyl]propanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-[4-(2-methylpropylsulfamoyl)phenyl]propanoyl]piperazine-1-carboxylate
PubChem CID2950527
Molecular FormulaC20H31N3O5S
Molecular Weight425.55 g/mol
Exact Mass425.20
IUPAC Nameethyl 4-[3-[4-(2-methylpropylsulfamoyl)phenyl]propanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CCc2ccc(S(=O)(=O)NCC(C)C)cc2)CC1
InChIInChI=1S/C20H31N3O5S/c1-4-28-20(25)23-13-11-22(12-14-23)19(24)10-7-17-5-8-18(9-6-17)29(26,27)21-15-16(2)3/h5-6,8-9,16,21H,4,7,10-15H2,1-3H3
InChIKeySQPGBUNYWNCTFJ-UHFFFAOYSA-N
XLogP1.85
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 51.85
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-methylpropylsulfamoyl)phenyl]propanoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3-[4-(2-methylpropylsulfamoyl)phenyl]propanoyl]piperazine-1-carboxylate (CID 2950527) is ethyl 4-[3-[4-(2-methylpropylsulfamoyl)phenyl]propanoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-[4-(2-methylpropylsulfamoyl)phenyl]propanoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-[4-(2-methylpropylsulfamoyl)phenyl]propanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CCc2ccc(S(=O)(=O)NCC(C)C)cc2)CC1.
What is the InChIKey of ethyl 4-[3-[4-(2-methylpropylsulfamoyl)phenyl]propanoyl]piperazine-1-carboxylate?
The InChIKey is SQPGBUNYWNCTFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O5S/c1-4-28-20(25)23-13-11-22(12-14-23)19(24)10-7-17-5-8-18(9-6-17)29(26,27)21-15-16(2)3/h5-6,8-9,16,21H,4,7,10-15H2,1-3H3.
What are the key properties of ethyl 4-[3-[4-(2-methylpropylsulfamoyl)phenyl]propanoyl]piperazine-1-carboxylate?
ethyl 4-[3-[4-(2-methylpropylsulfamoyl)phenyl]propanoyl]piperazine-1-carboxylate has a molecular weight of 425.55 g/mol, XLogP of 1.85, 8 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-methylpropylsulfamoyl)phenyl]propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 2950527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).