ethyl 4-[4-[(4-methylphenyl)sulfamoyl]benzoyl]piperazine-1-carboxylate

C21H25N3O5S — CID 5001502

IUPACethyl 4-[4-[(4-methylphenyl)sulfamoyl]benzoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)CC1
InChIInChI=1S/C21H25N3O5S/c1-3-29-21(26)24-14-12-23(13-15-24)20(25)17-6-10-19(11-7-17)30(27,28)22-18-8-4-16(2)5-9-18/h4-11,22H,3,12-15H2,1-2H3
InChIKeyJQEXLLQFUPNJGI-UHFFFAOYSA-N
MW431.51 g/mol
LogP2.71
Rot. Bonds5

About ethyl 4-[4-[(4-methylphenyl)sulfamoyl]benzoyl]piperazine-1-carboxylate

ethyl 4-[4-[(4-methylphenyl)sulfamoyl]benzoyl]piperazine-1-carboxylate (PubChem CID 5001502) has the molecular formula C21H25N3O5S and a molecular weight of 431.51 g/mol. Its IUPAC name is ethyl 4-[4-[(4-methylphenyl)sulfamoyl]benzoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[(4-methylphenyl)sulfamoyl]benzoyl]piperazine-1-carboxylate
PubChem CID5001502
Molecular FormulaC21H25N3O5S
Molecular Weight431.51 g/mol
Exact Mass431.15
IUPAC Nameethyl 4-[4-[(4-methylphenyl)sulfamoyl]benzoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)CC1
InChIInChI=1S/C21H25N3O5S/c1-3-29-21(26)24-14-12-23(13-15-24)20(25)17-6-10-19(11-7-17)30(27,28)22-18-8-4-16(2)5-9-18/h4-11,22H,3,12-15H2,1-2H3
InChIKeyJQEXLLQFUPNJGI-UHFFFAOYSA-N
XLogP2.71
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[(4-methylphenyl)sulfamoyl]benzoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[4-[(4-methylphenyl)sulfamoyl]benzoyl]piperazine-1-carboxylate (CID 5001502) is ethyl 4-[4-[(4-methylphenyl)sulfamoyl]benzoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-[(4-methylphenyl)sulfamoyl]benzoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-[(4-methylphenyl)sulfamoyl]benzoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)CC1.
What is the InChIKey of ethyl 4-[4-[(4-methylphenyl)sulfamoyl]benzoyl]piperazine-1-carboxylate?
The InChIKey is JQEXLLQFUPNJGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5S/c1-3-29-21(26)24-14-12-23(13-15-24)20(25)17-6-10-19(11-7-17)30(27,28)22-18-8-4-16(2)5-9-18/h4-11,22H,3,12-15H2,1-2H3.
What are the key properties of ethyl 4-[4-[(4-methylphenyl)sulfamoyl]benzoyl]piperazine-1-carboxylate?
ethyl 4-[4-[(4-methylphenyl)sulfamoyl]benzoyl]piperazine-1-carboxylate has a molecular weight of 431.51 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[(4-methylphenyl)sulfamoyl]benzoyl]piperazine-1-carboxylate is sourced from PubChem (CID 5001502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).