ethyl 4-[2-[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(C(=O)COc2ccc(S(=O)(=O)NCc3ccccc3)cc2C)CC1
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
MW475.57 g/mol
LogP2.15
Rot. Bonds8

About ethyl 4-[2-[4-(benzylsulfamoyl)-2-methylphenoxy]acetyl]piperazine-1-carboxylate

ethyl 4-[2-[4-(benzylsulfamoyl)-2-methylphenoxy]acetyl]piperazine-1-carboxylate (PubChem CID 4315024) has the molecular formula C23H29N3O6S and a molecular weight of 475.57 g/mol. Its IUPAC name is ethyl 4-[2-[4-(benzylsulfamoyl)-2-methylphenoxy]acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[4-(benzylsulfamoyl)-2-methylphenoxy]acetyl]piperazine-1-carboxylate
PubChem CID4315024
Molecular FormulaC23H29N3O6S
Molecular Weight475.57 g/mol
Exact Mass475.18
IUPAC Nameethyl 4-[2-[4-(benzylsulfamoyl)-2-methylphenoxy]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)COc2ccc(S(=O)(=O)NCc3ccccc3)cc2C)CC1
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
XLogP2.15
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(benzylsulfamoyl)-2-methylphenoxy]acetic acid
CID 2228874
3-methyl-N-(2-methylpropyl)-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]benzenesulfonamide
CID 2983724
2-[4-(benzylsulfamoyl)-2-methylphenoxy]-N-(2,6-diethylphenyl)acetamide
CID 126397975
2-[4-(benzylsulfamoyl)-2-methylphenoxy]-N-[(2R)-pentan-2-yl]acetamide
CID 126392144
2-[4-(benzylsulfamoyl)-2-methylphenoxy]-N-cycloheptylacetamide
CID 126394650
N-benzyl-3-chloro-4-(2-morpholin-4-yl-2-oxoethoxy)benzenesulfonamide
CID 1007908
ethyl 4-[(2S)-2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanoyl]piperazine-1-carboxylate
CID 30144079
ethyl 4-[2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanoyl]piperazine-1-carboxylate
CID 43889105
4-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]-3-methyl-N-(2-methylpropyl)benzenesulfonamide
CID 126386981
2-[4-(benzylsulfamoyl)-2-methylphenoxy]-N-[(1S)-1-phenylethyl]acetamide
CID 126395923
ethyl 4-[2-(2-methylphenoxy)acetyl]piperazine-1-carboxylate
CID 807890
4-[[2-[4-(benzylsulfamoyl)-2-methylphenoxy]acetyl]amino]benzamide
CID 126393732

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[4-(benzylsulfamoyl)-2-methylphenoxy]acetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[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-[2-[4-(benzylsulfamoyl)-2-methylphenoxy]acetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[4-(benzylsulfamoyl)-2-methylphenoxy]acetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)COc2ccc(S(=O)(=O)NCc3ccccc3)cc2C)CC1.
What is the InChIKey of ethyl 4-[2-[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-[2-[4-(benzylsulfamoyl)-2-methylphenoxy]acetyl]piperazine-1-carboxylate?
ethyl 4-[2-[4-(benzylsulfamoyl)-2-methylphenoxy]acetyl]piperazine-1-carboxylate has a molecular weight of 475.57 g/mol, XLogP of 2.15, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[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).