ethyl 4-[2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]piperazine-1-carboxylate

C23H28FN3O5S — CID 1073054

IUPACethyl 4-[2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C23H28FN3O5S/c1-3-32-23(29)26-14-12-25(13-15-26)22(28)17-27(16-19-6-8-20(24)9-7-19)33(30,31)21-10-4-18(2)5-11-21/h4-11H,3,12-17H2,1-2H3
InChIKeyWWSUERBTGSIQEX-UHFFFAOYSA-N
MW477.56 g/mol
LogP2.63
Rot. Bonds7

About ethyl 4-[2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]piperazine-1-carboxylate

ethyl 4-[2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]piperazine-1-carboxylate (PubChem CID 1073054) has the molecular formula C23H28FN3O5S and a molecular weight of 477.56 g/mol. Its IUPAC name is ethyl 4-[2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]piperazine-1-carboxylate
PubChem CID1073054
Molecular FormulaC23H28FN3O5S
Molecular Weight477.56 g/mol
Exact Mass477.17
IUPAC Nameethyl 4-[2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C23H28FN3O5S/c1-3-32-23(29)26-14-12-25(13-15-26)22(28)17-27(16-19-6-8-20(24)9-7-19)33(30,31)21-10-4-18(2)5-11-21/h4-11H,3,12-17H2,1-2H3
InChIKeyWWSUERBTGSIQEX-UHFFFAOYSA-N
XLogP2.63
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

CID 764400
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CID 2957807
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CID 646974
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CID 986888
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CID 987612
CID 987612
CID 1154655
CID 1154655
CID 1167476
CID 1167476
CID 1815035
CID 1815035
CID 2188946
CID 2188946
CID 2925960
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CID 3114017
CID 3114017
CID 3356142
CID 3356142

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]piperazine-1-carboxylate (CID 1073054) is ethyl 4-[2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)CC1.
What is the InChIKey of ethyl 4-[2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]piperazine-1-carboxylate?
The InChIKey is WWSUERBTGSIQEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3O5S/c1-3-32-23(29)26-14-12-25(13-15-26)22(28)17-27(16-19-6-8-20(24)9-7-19)33(30,31)21-10-4-18(2)5-11-21/h4-11H,3,12-17H2,1-2H3.
What are the key properties of ethyl 4-[2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]piperazine-1-carboxylate?
ethyl 4-[2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]piperazine-1-carboxylate has a molecular weight of 477.56 g/mol, XLogP of 2.63, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 1073054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).