ethyl 4-[2-[(4-fluorophenyl)sulfonyl-methylamino]acetyl]piperazine-1-carboxylate

C16H22FN3O5S — CID 1085407

IUPACethyl 4-[2-[(4-fluorophenyl)sulfonyl-methylamino]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CN(C)S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C16H22FN3O5S/c1-3-25-16(22)20-10-8-19(9-11-20)15(21)12-18(2)26(23,24)14-6-4-13(17)5-7-14/h4-7H,3,8-12H2,1-2H3
InChIKeyKMXCNVNVTFUTFT-UHFFFAOYSA-N
MW387.43 g/mol
LogP0.75
Rot. Bonds5

About ethyl 4-[2-[(4-fluorophenyl)sulfonyl-methylamino]acetyl]piperazine-1-carboxylate

ethyl 4-[2-[(4-fluorophenyl)sulfonyl-methylamino]acetyl]piperazine-1-carboxylate (PubChem CID 1085407) has the molecular formula C16H22FN3O5S and a molecular weight of 387.43 g/mol. Its IUPAC name is ethyl 4-[2-[(4-fluorophenyl)sulfonyl-methylamino]acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[(4-fluorophenyl)sulfonyl-methylamino]acetyl]piperazine-1-carboxylate
PubChem CID1085407
Molecular FormulaC16H22FN3O5S
Molecular Weight387.43 g/mol
Exact Mass387.13
IUPAC Nameethyl 4-[2-[(4-fluorophenyl)sulfonyl-methylamino]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CN(C)S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C16H22FN3O5S/c1-3-25-16(22)20-10-8-19(9-11-20)15(21)12-18(2)26(23,24)14-6-4-13(17)5-7-14/h4-7H,3,8-12H2,1-2H3
InChIKeyKMXCNVNVTFUTFT-UHFFFAOYSA-N
XLogP0.75
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[2-[(4-fluorophenyl)sulfonyl-methylamino]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-[(4-fluorophenyl)sulfonyl-methylamino]acetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[(4-fluorophenyl)sulfonyl-methylamino]acetyl]piperazine-1-carboxylate (CID 1085407) is ethyl 4-[2-[(4-fluorophenyl)sulfonyl-methylamino]acetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[(4-fluorophenyl)sulfonyl-methylamino]acetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[(4-fluorophenyl)sulfonyl-methylamino]acetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CN(C)S(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of ethyl 4-[2-[(4-fluorophenyl)sulfonyl-methylamino]acetyl]piperazine-1-carboxylate?
The InChIKey is KMXCNVNVTFUTFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN3O5S/c1-3-25-16(22)20-10-8-19(9-11-20)15(21)12-18(2)26(23,24)14-6-4-13(17)5-7-14/h4-7H,3,8-12H2,1-2H3.
What are the key properties of ethyl 4-[2-[(4-fluorophenyl)sulfonyl-methylamino]acetyl]piperazine-1-carboxylate?
ethyl 4-[2-[(4-fluorophenyl)sulfonyl-methylamino]acetyl]piperazine-1-carboxylate has a molecular weight of 387.43 g/mol, XLogP of 0.75, 5 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)sulfonyl-methylamino]acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 1085407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).