tert-butyl 4-[2-fluoro-4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate

C18H24FN3O5S — CID 56954829

IUPACtert-butyl 4-[2-fluoro-4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate
SMILESC=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c(F)c1
InChIInChI=1S/C18H24FN3O5S/c1-5-16(23)20-13-6-7-15(14(19)12-13)28(25,26)22-10-8-21(9-11-22)17(24)27-18(2,3)4/h5-7,12H,1,8-11H2,2-4H3,(H,20,23)
InChIKeyANNVTFXGUOTPFJ-UHFFFAOYSA-N
MW413.47 g/mol
LogP2.19
Rot. Bonds4

About tert-butyl 4-[2-fluoro-4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate

tert-butyl 4-[2-fluoro-4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate (PubChem CID 56954829) has the molecular formula C18H24FN3O5S and a molecular weight of 413.47 g/mol. Its IUPAC name is tert-butyl 4-[2-fluoro-4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-fluoro-4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate
PubChem CID56954829
Molecular FormulaC18H24FN3O5S
Molecular Weight413.47 g/mol
Exact Mass413.14
IUPAC Nametert-butyl 4-[2-fluoro-4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate
SMILESC=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c(F)c1
InChIInChI=1S/C18H24FN3O5S/c1-5-16(23)20-13-6-7-15(14(19)12-13)28(25,26)22-10-8-21(9-11-22)17(24)27-18(2,3)4/h5-7,12H,1,8-11H2,2-4H3,(H,20,23)
InChIKeyANNVTFXGUOTPFJ-UHFFFAOYSA-N
XLogP2.19
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 52.19
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 tert-butyl 4-[2-fluoro-4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-fluoro-4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate (CID 56954829) is tert-butyl 4-[2-fluoro-4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-fluoro-4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-fluoro-4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate is C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c(F)c1.
What is the InChIKey of tert-butyl 4-[2-fluoro-4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate?
The InChIKey is ANNVTFXGUOTPFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FN3O5S/c1-5-16(23)20-13-6-7-15(14(19)12-13)28(25,26)22-10-8-21(9-11-22)17(24)27-18(2,3)4/h5-7,12H,1,8-11H2,2-4H3,(H,20,23).
What are the key properties of tert-butyl 4-[2-fluoro-4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate?
tert-butyl 4-[2-fluoro-4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate has a molecular weight of 413.47 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-fluoro-4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 56954829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).