Ethyl 4-{[4-(benzylsulfamoyl)-2-methylphenoxy]acetyl}piperazine-1-carboxylate

C23H29N3O6S — CID 4315024

IUPACethyl 4-[2-[4-(benzylsulfamoyl)-2-methylphenoxy]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CC1)C(=O)COC2=C(C=C(C=C2)S(=O)(=O)NCC3=CC=CC=C3)C
InChIInChI=1S/C23H29N3O6S/c1-3-31-23(28)26-13-11-25(12-14-26)22(27)17-32-21-10-9-20(15-18(21)2)33(29,30)24-16-19-7-5-4-6-8-19/h4-10,15,24H,3,11-14,16-17H2,1-2H3
InChIKeyXJJNXLDHOTVINC-UHFFFAOYSA-N
MW475.60 g/mol
LogP2.30
Rot. Bonds9

About Ethyl 4-{[4-(benzylsulfamoyl)-2-methylphenoxy]acetyl}piperazine-1-carboxylate

Ethyl 4-{[4-(benzylsulfamoyl)-2-methylphenoxy]acetyl}piperazine-1-carboxylate (PubChem CID 4315024) has the molecular formula C23H29N3O6S and a molecular weight of 475.60 g/mol. Its IUPAC name is ethyl 4-[2-[4-(benzylsulfamoyl)-2-methylphenoxy]acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound NameEthyl 4-{[4-(benzylsulfamoyl)-2-methylphenoxy]acetyl}piperazine-1-carboxylate
PubChem CID4315024
Molecular FormulaC23H29N3O6S
Molecular Weight475.60 g/mol
Exact Mass475.18
IUPAC Nameethyl 4-[2-[4-(benzylsulfamoyl)-2-methylphenoxy]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CC1)C(=O)COC2=C(C=C(C=C2)S(=O)(=O)NCC3=CC=CC=C3)C
InChIInChI=1S/C23H29N3O6S/c1-3-31-23(28)26-13-11-25(12-14-26)22(27)17-32-21-10-9-20(15-18(21)2)33(29,30)24-16-19-7-5-4-6-8-19/h4-10,15,24H,3,11-14,16-17H2,1-2H3
InChIKeyXJJNXLDHOTVINC-UHFFFAOYSA-N
XLogP2.30
TPSA114.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity742

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.60
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of Ethyl 4-{[4-(benzylsulfamoyl)-2-methylphenoxy]acetyl}piperazine-1-carboxylate?
The IUPAC name of Ethyl 4-{[4-(benzylsulfamoyl)-2-methylphenoxy]acetyl}piperazine-1-carboxylate (CID 4315024) is ethyl 4-[2-[4-(benzylsulfamoyl)-2-methylphenoxy]acetyl]piperazine-1-carboxylate.
What is the SMILES notation for Ethyl 4-{[4-(benzylsulfamoyl)-2-methylphenoxy]acetyl}piperazine-1-carboxylate?
The canonical SMILES for Ethyl 4-{[4-(benzylsulfamoyl)-2-methylphenoxy]acetyl}piperazine-1-carboxylate is CCOC(=O)N1CCN(CC1)C(=O)COC2=C(C=C(C=C2)S(=O)(=O)NCC3=CC=CC=C3)C.
What is the InChIKey of Ethyl 4-{[4-(benzylsulfamoyl)-2-methylphenoxy]acetyl}piperazine-1-carboxylate?
The InChIKey is XJJNXLDHOTVINC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O6S/c1-3-31-23(28)26-13-11-25(12-14-26)22(27)17-32-21-10-9-20(15-18(21)2)33(29,30)24-16-19-7-5-4-6-8-19/h4-10,15,24H,3,11-14,16-17H2,1-2H3.
What are the key properties of Ethyl 4-{[4-(benzylsulfamoyl)-2-methylphenoxy]acetyl}piperazine-1-carboxylate?
Ethyl 4-{[4-(benzylsulfamoyl)-2-methylphenoxy]acetyl}piperazine-1-carboxylate has a molecular weight of 475.60 g/mol, XLogP of 2.30, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for Ethyl 4-{[4-(benzylsulfamoyl)-2-methylphenoxy]acetyl}piperazine-1-carboxylate is sourced from PubChem (CID 4315024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).