ethyl 4-[2-[(2,4,6-trimethylphenyl)sulfonylamino]acetyl]piperazine-1-carboxylate

C18H27N3O5S — CID 1082968

IUPACethyl 4-[2-[(2,4,6-trimethylphenyl)sulfonylamino]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CNS(=O)(=O)c2c(C)cc(C)cc2C)CC1
InChIInChI=1S/C18H27N3O5S/c1-5-26-18(23)21-8-6-20(7-9-21)16(22)12-19-27(24,25)17-14(3)10-13(2)11-15(17)4/h10-11,19H,5-9,12H2,1-4H3
InChIKeyFVXLWDSSOYDNSW-UHFFFAOYSA-N
MW397.50 g/mol
LogP1.19
Rot. Bonds5

About ethyl 4-[2-[(2,4,6-trimethylphenyl)sulfonylamino]acetyl]piperazine-1-carboxylate

ethyl 4-[2-[(2,4,6-trimethylphenyl)sulfonylamino]acetyl]piperazine-1-carboxylate (PubChem CID 1082968) has the molecular formula C18H27N3O5S and a molecular weight of 397.50 g/mol. Its IUPAC name is ethyl 4-[2-[(2,4,6-trimethylphenyl)sulfonylamino]acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[(2,4,6-trimethylphenyl)sulfonylamino]acetyl]piperazine-1-carboxylate
PubChem CID1082968
Molecular FormulaC18H27N3O5S
Molecular Weight397.50 g/mol
Exact Mass397.17
IUPAC Nameethyl 4-[2-[(2,4,6-trimethylphenyl)sulfonylamino]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CNS(=O)(=O)c2c(C)cc(C)cc2C)CC1
InChIInChI=1S/C18H27N3O5S/c1-5-26-18(23)21-8-6-20(7-9-21)16(22)12-19-27(24,25)17-14(3)10-13(2)11-15(17)4/h10-11,19H,5-9,12H2,1-4H3
InChIKeyFVXLWDSSOYDNSW-UHFFFAOYSA-N
XLogP1.19
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[2-[(2,4,6-trimethylphenyl)sulfonylamino]acetyl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(2,4,6-trimethylphenyl)sulfonylamino]acetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[(2,4,6-trimethylphenyl)sulfonylamino]acetyl]piperazine-1-carboxylate (CID 1082968) is ethyl 4-[2-[(2,4,6-trimethylphenyl)sulfonylamino]acetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[(2,4,6-trimethylphenyl)sulfonylamino]acetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[(2,4,6-trimethylphenyl)sulfonylamino]acetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CNS(=O)(=O)c2c(C)cc(C)cc2C)CC1.
What is the InChIKey of ethyl 4-[2-[(2,4,6-trimethylphenyl)sulfonylamino]acetyl]piperazine-1-carboxylate?
The InChIKey is FVXLWDSSOYDNSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O5S/c1-5-26-18(23)21-8-6-20(7-9-21)16(22)12-19-27(24,25)17-14(3)10-13(2)11-15(17)4/h10-11,19H,5-9,12H2,1-4H3.
What are the key properties of ethyl 4-[2-[(2,4,6-trimethylphenyl)sulfonylamino]acetyl]piperazine-1-carboxylate?
ethyl 4-[2-[(2,4,6-trimethylphenyl)sulfonylamino]acetyl]piperazine-1-carboxylate has a molecular weight of 397.50 g/mol, XLogP of 1.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[(2,4,6-trimethylphenyl)sulfonylamino]acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 1082968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).