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

C21H30FN3O5S — CID 1167476

IUPACethyl 4-[2-[cyclohexyl-(4-fluorophenyl)sulfonylamino]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C21H30FN3O5S/c1-2-30-21(27)24-14-12-23(13-15-24)20(26)16-25(18-6-4-3-5-7-18)31(28,29)19-10-8-17(22)9-11-19/h8-11,18H,2-7,12-16H2,1H3
InChIKeyGPVSQZVKHHQIAY-UHFFFAOYSA-N
MW455.55 g/mol
LogP2.45
Rot. Bonds6

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

ethyl 4-[2-[cyclohexyl-(4-fluorophenyl)sulfonylamino]acetyl]piperazine-1-carboxylate (PubChem CID 1167476) has the molecular formula C21H30FN3O5S and a molecular weight of 455.55 g/mol. Its IUPAC name is ethyl 4-[2-[cyclohexyl-(4-fluorophenyl)sulfonylamino]acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[cyclohexyl-(4-fluorophenyl)sulfonylamino]acetyl]piperazine-1-carboxylate
PubChem CID1167476
Molecular FormulaC21H30FN3O5S
Molecular Weight455.55 g/mol
Exact Mass455.19
IUPAC Nameethyl 4-[2-[cyclohexyl-(4-fluorophenyl)sulfonylamino]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C21H30FN3O5S/c1-2-30-21(27)24-14-12-23(13-15-24)20(26)16-25(18-6-4-3-5-7-18)31(28,29)19-10-8-17(22)9-11-19/h8-11,18H,2-7,12-16H2,1H3
InChIKeyGPVSQZVKHHQIAY-UHFFFAOYSA-N
XLogP2.45
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.55
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[cyclohexyl-(4-fluorophenyl)sulfonylamino]acetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[cyclohexyl-(4-fluorophenyl)sulfonylamino]acetyl]piperazine-1-carboxylate (CID 1167476) is ethyl 4-[2-[cyclohexyl-(4-fluorophenyl)sulfonylamino]acetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[cyclohexyl-(4-fluorophenyl)sulfonylamino]acetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[cyclohexyl-(4-fluorophenyl)sulfonylamino]acetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of ethyl 4-[2-[cyclohexyl-(4-fluorophenyl)sulfonylamino]acetyl]piperazine-1-carboxylate?
The InChIKey is GPVSQZVKHHQIAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30FN3O5S/c1-2-30-21(27)24-14-12-23(13-15-24)20(26)16-25(18-6-4-3-5-7-18)31(28,29)19-10-8-17(22)9-11-19/h8-11,18H,2-7,12-16H2,1H3.
What are the key properties of ethyl 4-[2-[cyclohexyl-(4-fluorophenyl)sulfonylamino]acetyl]piperazine-1-carboxylate?
ethyl 4-[2-[cyclohexyl-(4-fluorophenyl)sulfonylamino]acetyl]piperazine-1-carboxylate has a molecular weight of 455.55 g/mol, XLogP of 2.45, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[cyclohexyl-(4-fluorophenyl)sulfonylamino]acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 1167476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).