(2-amino-2-oxoethyl) 4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate

C19H19ClFN3O5S — CID 2095860

IUPAC(2-amino-2-oxoethyl) 4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate
SMILESNC(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C19H19ClFN3O5S/c20-16-6-1-13(19(26)29-12-18(22)25)11-17(16)30(27,28)24-9-7-23(8-10-24)15-4-2-14(21)3-5-15/h1-6,11H,7-10,12H2,(H2,22,25)
InChIKeyLREIZVPNWHFRTC-UHFFFAOYSA-N
MW455.90 g/mol
LogP1.63
Rot. Bonds6

About (2-amino-2-oxoethyl) 4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate

(2-amino-2-oxoethyl) 4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate (PubChem CID 2095860) has the molecular formula C19H19ClFN3O5S and a molecular weight of 455.90 g/mol. Its IUPAC name is (2-amino-2-oxoethyl) 4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Name(2-amino-2-oxoethyl) 4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate
PubChem CID2095860
Molecular FormulaC19H19ClFN3O5S
Molecular Weight455.90 g/mol
Exact Mass455.07
IUPAC Name(2-amino-2-oxoethyl) 4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate
SMILESNC(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C19H19ClFN3O5S/c20-16-6-1-13(19(26)29-12-18(22)25)11-17(16)30(27,28)24-9-7-23(8-10-24)15-4-2-14(21)3-5-15/h1-6,11H,7-10,12H2,(H2,22,25)
InChIKeyLREIZVPNWHFRTC-UHFFFAOYSA-N
XLogP1.63
TPSA110.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.90
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2-amino-2-oxoethyl) 4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate 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 (2-amino-2-oxoethyl) 4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate?
The IUPAC name of (2-amino-2-oxoethyl) 4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate (CID 2095860) is (2-amino-2-oxoethyl) 4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate.
What is the SMILES notation for (2-amino-2-oxoethyl) 4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate?
The canonical SMILES for (2-amino-2-oxoethyl) 4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate is NC(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1.
What is the InChIKey of (2-amino-2-oxoethyl) 4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate?
The InChIKey is LREIZVPNWHFRTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClFN3O5S/c20-16-6-1-13(19(26)29-12-18(22)25)11-17(16)30(27,28)24-9-7-23(8-10-24)15-4-2-14(21)3-5-15/h1-6,11H,7-10,12H2,(H2,22,25).
What are the key properties of (2-amino-2-oxoethyl) 4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate?
(2-amino-2-oxoethyl) 4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate has a molecular weight of 455.90 g/mol, XLogP of 1.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-2-oxoethyl) 4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 2095860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).