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

C21H24FN3O5S — CID 30283129

IUPACethyl 4-[2-[4-[(4-fluorophenyl)sulfonylamino]phenyl]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)Cc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)CC1
InChIInChI=1S/C21H24FN3O5S/c1-2-30-21(27)25-13-11-24(12-14-25)20(26)15-16-3-7-18(8-4-16)23-31(28,29)19-9-5-17(22)6-10-19/h3-10,23H,2,11-15H2,1H3
InChIKeyFYTOPYAUCBSWJL-UHFFFAOYSA-N
MW449.50 g/mol
LogP2.47
Rot. Bonds6

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

ethyl 4-[2-[4-[(4-fluorophenyl)sulfonylamino]phenyl]acetyl]piperazine-1-carboxylate (PubChem CID 30283129) has the molecular formula C21H24FN3O5S and a molecular weight of 449.50 g/mol. Its IUPAC name is ethyl 4-[2-[4-[(4-fluorophenyl)sulfonylamino]phenyl]acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[4-[(4-fluorophenyl)sulfonylamino]phenyl]acetyl]piperazine-1-carboxylate
PubChem CID30283129
Molecular FormulaC21H24FN3O5S
Molecular Weight449.50 g/mol
Exact Mass449.14
IUPAC Nameethyl 4-[2-[4-[(4-fluorophenyl)sulfonylamino]phenyl]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)Cc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)CC1
InChIInChI=1S/C21H24FN3O5S/c1-2-30-21(27)25-13-11-24(12-14-25)20(26)15-16-3-7-18(8-4-16)23-31(28,29)19-9-5-17(22)6-10-19/h3-10,23H,2,11-15H2,1H3
InChIKeyFYTOPYAUCBSWJL-UHFFFAOYSA-N
XLogP2.47
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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ethyl 4-[[5-[(4-fluorophenyl)sulfamoyl]-2-methylbenzoyl]amino]piperidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[4-[(4-fluorophenyl)sulfonylamino]phenyl]acetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[4-[(4-fluorophenyl)sulfonylamino]phenyl]acetyl]piperazine-1-carboxylate (CID 30283129) is ethyl 4-[2-[4-[(4-fluorophenyl)sulfonylamino]phenyl]acetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[4-[(4-fluorophenyl)sulfonylamino]phenyl]acetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[4-[(4-fluorophenyl)sulfonylamino]phenyl]acetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)Cc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)CC1.
What is the InChIKey of ethyl 4-[2-[4-[(4-fluorophenyl)sulfonylamino]phenyl]acetyl]piperazine-1-carboxylate?
The InChIKey is FYTOPYAUCBSWJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O5S/c1-2-30-21(27)25-13-11-24(12-14-25)20(26)15-16-3-7-18(8-4-16)23-31(28,29)19-9-5-17(22)6-10-19/h3-10,23H,2,11-15H2,1H3.
What are the key properties of ethyl 4-[2-[4-[(4-fluorophenyl)sulfonylamino]phenyl]acetyl]piperazine-1-carboxylate?
ethyl 4-[2-[4-[(4-fluorophenyl)sulfonylamino]phenyl]acetyl]piperazine-1-carboxylate has a molecular weight of 449.50 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[4-[(4-fluorophenyl)sulfonylamino]phenyl]acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 30283129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).