tert-butyl 4-[4-[[(E)-4,4,4-trifluorobut-2-enoyl]amino]phenyl]sulfonylpiperazine-1-carboxylate

C19H24F3N3O5S — CID 56954505

IUPACtert-butyl 4-[4-[[(E)-4,4,4-trifluorobut-2-enoyl]amino]phenyl]sulfonylpiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc(NC(=O)/C=C/C(F)(F)F)cc2)CC1
InChIInChI=1S/C19H24F3N3O5S/c1-18(2,3)30-17(27)24-10-12-25(13-11-24)31(28,29)15-6-4-14(5-7-15)23-16(26)8-9-19(20,21)22/h4-9H,10-13H2,1-3H3,(H,23,26)/b9-8+
InChIKeyBVDRJBVWBLMQLN-CMDGGOBGSA-N
MW463.48 g/mol
LogP2.98
Rot. Bonds4

About tert-butyl 4-[4-[[(E)-4,4,4-trifluorobut-2-enoyl]amino]phenyl]sulfonylpiperazine-1-carboxylate

tert-butyl 4-[4-[[(E)-4,4,4-trifluorobut-2-enoyl]amino]phenyl]sulfonylpiperazine-1-carboxylate (PubChem CID 56954505) has the molecular formula C19H24F3N3O5S and a molecular weight of 463.48 g/mol. Its IUPAC name is tert-butyl 4-[4-[[(E)-4,4,4-trifluorobut-2-enoyl]amino]phenyl]sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[(E)-4,4,4-trifluorobut-2-enoyl]amino]phenyl]sulfonylpiperazine-1-carboxylate
PubChem CID56954505
Molecular FormulaC19H24F3N3O5S
Molecular Weight463.48 g/mol
Exact Mass463.14
IUPAC Nametert-butyl 4-[4-[[(E)-4,4,4-trifluorobut-2-enoyl]amino]phenyl]sulfonylpiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc(NC(=O)/C=C/C(F)(F)F)cc2)CC1
InChIInChI=1S/C19H24F3N3O5S/c1-18(2,3)30-17(27)24-10-12-25(13-11-24)31(28,29)15-6-4-14(5-7-15)23-16(26)8-9-19(20,21)22/h4-9H,10-13H2,1-3H3,(H,23,26)/b9-8+
InChIKeyBVDRJBVWBLMQLN-CMDGGOBGSA-N
XLogP2.98
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.48
LogP ≤ 52.98
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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[(E)-4,4,4-trifluorobut-2-enoyl]amino]phenyl]sulfonylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[(E)-4,4,4-trifluorobut-2-enoyl]amino]phenyl]sulfonylpiperazine-1-carboxylate (CID 56954505) is tert-butyl 4-[4-[[(E)-4,4,4-trifluorobut-2-enoyl]amino]phenyl]sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[(E)-4,4,4-trifluorobut-2-enoyl]amino]phenyl]sulfonylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[(E)-4,4,4-trifluorobut-2-enoyl]amino]phenyl]sulfonylpiperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc(NC(=O)/C=C/C(F)(F)F)cc2)CC1.
What is the InChIKey of tert-butyl 4-[4-[[(E)-4,4,4-trifluorobut-2-enoyl]amino]phenyl]sulfonylpiperazine-1-carboxylate?
The InChIKey is BVDRJBVWBLMQLN-CMDGGOBGSA-N. The full InChI is InChI=1S/C19H24F3N3O5S/c1-18(2,3)30-17(27)24-10-12-25(13-11-24)31(28,29)15-6-4-14(5-7-15)23-16(26)8-9-19(20,21)22/h4-9H,10-13H2,1-3H3,(H,23,26)/b9-8+.
What are the key properties of tert-butyl 4-[4-[[(E)-4,4,4-trifluorobut-2-enoyl]amino]phenyl]sulfonylpiperazine-1-carboxylate?
tert-butyl 4-[4-[[(E)-4,4,4-trifluorobut-2-enoyl]amino]phenyl]sulfonylpiperazine-1-carboxylate has a molecular weight of 463.48 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[(E)-4,4,4-trifluorobut-2-enoyl]amino]phenyl]sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 56954505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).