[3-(trifluoromethyl)phenyl]methyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate

C22H22F3N3O5S — CID 52939645

IUPAC[3-(trifluoromethyl)phenyl]methyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate
SMILESC=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OCc3cccc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C22H22F3N3O5S/c1-2-20(29)26-18-6-8-19(9-7-18)34(31,32)28-12-10-27(11-13-28)21(30)33-15-16-4-3-5-17(14-16)22(23,24)25/h2-9,14H,1,10-13,15H2,(H,26,29)
InChIKeyLFJGMRDEOIRHBT-UHFFFAOYSA-N
MW497.50 g/mol
LogP3.47
Rot. Bonds6

About [3-(trifluoromethyl)phenyl]methyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate

[3-(trifluoromethyl)phenyl]methyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate (PubChem CID 52939645) has the molecular formula C22H22F3N3O5S and a molecular weight of 497.50 g/mol. Its IUPAC name is [3-(trifluoromethyl)phenyl]methyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Name[3-(trifluoromethyl)phenyl]methyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate
PubChem CID52939645
Molecular FormulaC22H22F3N3O5S
Molecular Weight497.50 g/mol
Exact Mass497.12
IUPAC Name[3-(trifluoromethyl)phenyl]methyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate
SMILESC=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OCc3cccc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C22H22F3N3O5S/c1-2-20(29)26-18-6-8-19(9-7-18)34(31,32)28-12-10-27(11-13-28)21(30)33-15-16-4-3-5-17(14-16)22(23,24)25/h2-9,14H,1,10-13,15H2,(H,26,29)
InChIKeyLFJGMRDEOIRHBT-UHFFFAOYSA-N
XLogP3.47
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.50
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(trifluoromethyl)phenyl]methyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate?
The IUPAC name of [3-(trifluoromethyl)phenyl]methyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate (CID 52939645) is [3-(trifluoromethyl)phenyl]methyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for [3-(trifluoromethyl)phenyl]methyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate?
The canonical SMILES for [3-(trifluoromethyl)phenyl]methyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate is C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OCc3cccc(C(F)(F)F)c3)CC2)cc1.
What is the InChIKey of [3-(trifluoromethyl)phenyl]methyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate?
The InChIKey is LFJGMRDEOIRHBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O5S/c1-2-20(29)26-18-6-8-19(9-7-18)34(31,32)28-12-10-27(11-13-28)21(30)33-15-16-4-3-5-17(14-16)22(23,24)25/h2-9,14H,1,10-13,15H2,(H,26,29).
What are the key properties of [3-(trifluoromethyl)phenyl]methyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate?
[3-(trifluoromethyl)phenyl]methyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate has a molecular weight of 497.50 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(trifluoromethyl)phenyl]methyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 52939645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).