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

C22H33N3O5S — CID 2925960

IUPACethyl 4-[2-[cyclohexyl-(4-methylphenyl)sulfonylamino]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C22H33N3O5S/c1-3-30-22(27)24-15-13-23(14-16-24)21(26)17-25(19-7-5-4-6-8-19)31(28,29)20-11-9-18(2)10-12-20/h9-12,19H,3-8,13-17H2,1-2H3
InChIKeyHUTVLWQMPCADJV-UHFFFAOYSA-N
MW451.59 g/mol
LogP2.62
Rot. Bonds6

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

ethyl 4-[2-[cyclohexyl-(4-methylphenyl)sulfonylamino]acetyl]piperazine-1-carboxylate (PubChem CID 2925960) has the molecular formula C22H33N3O5S and a molecular weight of 451.59 g/mol. Its IUPAC name is ethyl 4-[2-[cyclohexyl-(4-methylphenyl)sulfonylamino]acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[cyclohexyl-(4-methylphenyl)sulfonylamino]acetyl]piperazine-1-carboxylate
PubChem CID2925960
Molecular FormulaC22H33N3O5S
Molecular Weight451.59 g/mol
Exact Mass451.21
IUPAC Nameethyl 4-[2-[cyclohexyl-(4-methylphenyl)sulfonylamino]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C22H33N3O5S/c1-3-30-22(27)24-15-13-23(14-16-24)21(26)17-25(19-7-5-4-6-8-19)31(28,29)20-11-9-18(2)10-12-20/h9-12,19H,3-8,13-17H2,1-2H3
InChIKeyHUTVLWQMPCADJV-UHFFFAOYSA-N
XLogP2.62
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.59
LogP ≤ 52.62
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-methylphenyl)sulfonylamino]acetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[cyclohexyl-(4-methylphenyl)sulfonylamino]acetyl]piperazine-1-carboxylate (CID 2925960) is ethyl 4-[2-[cyclohexyl-(4-methylphenyl)sulfonylamino]acetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[cyclohexyl-(4-methylphenyl)sulfonylamino]acetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[cyclohexyl-(4-methylphenyl)sulfonylamino]acetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(C)cc2)CC1.
What is the InChIKey of ethyl 4-[2-[cyclohexyl-(4-methylphenyl)sulfonylamino]acetyl]piperazine-1-carboxylate?
The InChIKey is HUTVLWQMPCADJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O5S/c1-3-30-22(27)24-15-13-23(14-16-24)21(26)17-25(19-7-5-4-6-8-19)31(28,29)20-11-9-18(2)10-12-20/h9-12,19H,3-8,13-17H2,1-2H3.
What are the key properties of ethyl 4-[2-[cyclohexyl-(4-methylphenyl)sulfonylamino]acetyl]piperazine-1-carboxylate?
ethyl 4-[2-[cyclohexyl-(4-methylphenyl)sulfonylamino]acetyl]piperazine-1-carboxylate has a molecular weight of 451.59 g/mol, XLogP of 2.62, 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-methylphenyl)sulfonylamino]acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 2925960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).