ethyl 4-[2-[4-[(2,5-dimethylphenyl)sulfamoyl]phenoxy]acetyl]piperazine-1-carboxylate

C23H29N3O6S — CID 3905108

IUPACethyl 4-[2-[4-[(2,5-dimethylphenyl)sulfamoyl]phenoxy]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)COc2ccc(S(=O)(=O)Nc3cc(C)ccc3C)cc2)CC1
InChIInChI=1S/C23H29N3O6S/c1-4-31-23(28)26-13-11-25(12-14-26)22(27)16-32-19-7-9-20(10-8-19)33(29,30)24-21-15-17(2)5-6-18(21)3/h5-10,15,24H,4,11-14,16H2,1-3H3
InChIKeyTWSOAMBWBUOLRX-UHFFFAOYSA-N
MW475.57 g/mol
LogP2.78
Rot. Bonds7

About ethyl 4-[2-[4-[(2,5-dimethylphenyl)sulfamoyl]phenoxy]acetyl]piperazine-1-carboxylate

ethyl 4-[2-[4-[(2,5-dimethylphenyl)sulfamoyl]phenoxy]acetyl]piperazine-1-carboxylate (PubChem CID 3905108) has the molecular formula C23H29N3O6S and a molecular weight of 475.57 g/mol. Its IUPAC name is ethyl 4-[2-[4-[(2,5-dimethylphenyl)sulfamoyl]phenoxy]acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[4-[(2,5-dimethylphenyl)sulfamoyl]phenoxy]acetyl]piperazine-1-carboxylate
PubChem CID3905108
Molecular FormulaC23H29N3O6S
Molecular Weight475.57 g/mol
Exact Mass475.18
IUPAC Nameethyl 4-[2-[4-[(2,5-dimethylphenyl)sulfamoyl]phenoxy]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)COc2ccc(S(=O)(=O)Nc3cc(C)ccc3C)cc2)CC1
InChIInChI=1S/C23H29N3O6S/c1-4-31-23(28)26-13-11-25(12-14-26)22(27)16-32-19-7-9-20(10-8-19)33(29,30)24-21-15-17(2)5-6-18(21)3/h5-10,15,24H,4,11-14,16H2,1-3H3
InChIKeyTWSOAMBWBUOLRX-UHFFFAOYSA-N
XLogP2.78
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]-N-(2,5-dimethylphenyl)benzenesulfonamide
CID 126376520
ethyl 4-[2-[4-[[(1R)-1-phenylethyl]sulfamoyl]phenoxy]acetyl]piperazine-1-carboxylate
CID 126156286
N-(4-chloro-2-methylphenyl)-2-[4-[(2,5-dimethylphenyl)sulfamoyl]phenoxy]acetamide
CID 3913624
ethyl 4-[2-(3-methylphenoxy)acetyl]piperazine-1-carboxylate
CID 892980
2-[4-[(2,5-dimethylphenyl)sulfamoyl]phenoxy]-N-[1-(2,4,5-trimethylphenyl)ethyl]acetamide
CID 43906343
2-[4-[(2,5-dimethylphenyl)sulfamoyl]phenoxy]-N-(1-phenylethyl)acetamide
CID 4580368
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(2,5-dimethylphenyl)sulfamoyl]phenoxy]acetamide
CID 1241923
2-(3,5-dimethylphenoxy)-N-[4-[(2,5-dimethylphenyl)sulfamoyl]phenyl]acetamide
CID 21173375
ethyl 4-(2-phenoxyacetyl)piperazine-1-carboxylate
CID 807888
ethyl 4-[2-(3,5-dimethylphenoxy)acetyl]piperazine-1-carboxylate
CID 3334137
N-(3-chlorophenyl)-2-[4-[(2,5-dimethylphenyl)sulfamoyl]phenoxy]acetamide
CID 3908573
1-[4-[2-(4-ethoxyphenoxy)acetyl]piperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 108536873

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[4-[(2,5-dimethylphenyl)sulfamoyl]phenoxy]acetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[4-[(2,5-dimethylphenyl)sulfamoyl]phenoxy]acetyl]piperazine-1-carboxylate (CID 3905108) is ethyl 4-[2-[4-[(2,5-dimethylphenyl)sulfamoyl]phenoxy]acetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[4-[(2,5-dimethylphenyl)sulfamoyl]phenoxy]acetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[4-[(2,5-dimethylphenyl)sulfamoyl]phenoxy]acetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)COc2ccc(S(=O)(=O)Nc3cc(C)ccc3C)cc2)CC1.
What is the InChIKey of ethyl 4-[2-[4-[(2,5-dimethylphenyl)sulfamoyl]phenoxy]acetyl]piperazine-1-carboxylate?
The InChIKey is TWSOAMBWBUOLRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O6S/c1-4-31-23(28)26-13-11-25(12-14-26)22(27)16-32-19-7-9-20(10-8-19)33(29,30)24-21-15-17(2)5-6-18(21)3/h5-10,15,24H,4,11-14,16H2,1-3H3.
What are the key properties of ethyl 4-[2-[4-[(2,5-dimethylphenyl)sulfamoyl]phenoxy]acetyl]piperazine-1-carboxylate?
ethyl 4-[2-[4-[(2,5-dimethylphenyl)sulfamoyl]phenoxy]acetyl]piperazine-1-carboxylate has a molecular weight of 475.57 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[4-[(2,5-dimethylphenyl)sulfamoyl]phenoxy]acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 3905108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).