ethyl 4-[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]piperazine-1-carboxylate

C22H24F3N3O5S — CID 986888

IUPACethyl 4-[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CN(c2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C22H24F3N3O5S/c1-2-33-21(30)27-13-11-26(12-14-27)20(29)16-28(34(31,32)19-9-4-3-5-10-19)18-8-6-7-17(15-18)22(23,24)25/h3-10,15H,2,11-14,16H2,1H3
InChIKeyZSAUSAGZRFOSFL-UHFFFAOYSA-N
MW499.51 g/mol
LogP3.20
Rot. Bonds6

About ethyl 4-[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]piperazine-1-carboxylate

ethyl 4-[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]piperazine-1-carboxylate (PubChem CID 986888) has the molecular formula C22H24F3N3O5S and a molecular weight of 499.51 g/mol. Its IUPAC name is ethyl 4-[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]piperazine-1-carboxylate
PubChem CID986888
Molecular FormulaC22H24F3N3O5S
Molecular Weight499.51 g/mol
Exact Mass499.14
IUPAC Nameethyl 4-[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CN(c2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C22H24F3N3O5S/c1-2-33-21(30)27-13-11-26(12-14-27)20(29)16-28(34(31,32)19-9-4-3-5-10-19)18-8-6-7-17(15-18)22(23,24)25/h3-10,15H,2,11-14,16H2,1H3
InChIKeyZSAUSAGZRFOSFL-UHFFFAOYSA-N
XLogP3.20
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.51
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]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-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]piperazine-1-carboxylate (CID 986888) is ethyl 4-[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CN(c2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of ethyl 4-[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]piperazine-1-carboxylate?
The InChIKey is ZSAUSAGZRFOSFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N3O5S/c1-2-33-21(30)27-13-11-26(12-14-27)20(29)16-28(34(31,32)19-9-4-3-5-10-19)18-8-6-7-17(15-18)22(23,24)25/h3-10,15H,2,11-14,16H2,1H3.
What are the key properties of ethyl 4-[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]piperazine-1-carboxylate?
ethyl 4-[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]piperazine-1-carboxylate has a molecular weight of 499.51 g/mol, XLogP of 3.20, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 986888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).