tert-butyl 4-[[6-(prop-2-enoylamino)-3-pyridinyl]sulfonyl]piperazine-1-carboxylate

C17H24N4O5S — CID 52939047

IUPACtert-butyl 4-[[6-(prop-2-enoylamino)-3-pyridinyl]sulfonyl]piperazine-1-carboxylate
SMILESC=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cn1
InChIInChI=1S/C17H24N4O5S/c1-5-15(22)19-14-7-6-13(12-18-14)27(24,25)21-10-8-20(9-11-21)16(23)26-17(2,3)4/h5-7,12H,1,8-11H2,2-4H3,(H,18,19,22)
InChIKeyWBCLFDPQCIHJFJ-UHFFFAOYSA-N
MW396.47 g/mol
LogP1.45
Rot. Bonds4

About tert-butyl 4-[[6-(prop-2-enoylamino)-3-pyridinyl]sulfonyl]piperazine-1-carboxylate

tert-butyl 4-[[6-(prop-2-enoylamino)-3-pyridinyl]sulfonyl]piperazine-1-carboxylate (PubChem CID 52939047) has the molecular formula C17H24N4O5S and a molecular weight of 396.47 g/mol. Its IUPAC name is tert-butyl 4-[[6-(prop-2-enoylamino)-3-pyridinyl]sulfonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[6-(prop-2-enoylamino)-3-pyridinyl]sulfonyl]piperazine-1-carboxylate
PubChem CID52939047
Molecular FormulaC17H24N4O5S
Molecular Weight396.47 g/mol
Exact Mass396.15
IUPAC Nametert-butyl 4-[[6-(prop-2-enoylamino)-3-pyridinyl]sulfonyl]piperazine-1-carboxylate
SMILESC=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cn1
InChIInChI=1S/C17H24N4O5S/c1-5-15(22)19-14-7-6-13(12-18-14)27(24,25)21-10-8-20(9-11-21)16(23)26-17(2,3)4/h5-7,12H,1,8-11H2,2-4H3,(H,18,19,22)
InChIKeyWBCLFDPQCIHJFJ-UHFFFAOYSA-N
XLogP1.45
TPSA108.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[[6-(prop-2-enoylamino)-3-pyridinyl]sulfonyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[6-(prop-2-enoylamino)-3-pyridinyl]sulfonyl]piperazine-1-carboxylate (CID 52939047) is tert-butyl 4-[[6-(prop-2-enoylamino)-3-pyridinyl]sulfonyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[6-(prop-2-enoylamino)-3-pyridinyl]sulfonyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[6-(prop-2-enoylamino)-3-pyridinyl]sulfonyl]piperazine-1-carboxylate is C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cn1.
What is the InChIKey of tert-butyl 4-[[6-(prop-2-enoylamino)-3-pyridinyl]sulfonyl]piperazine-1-carboxylate?
The InChIKey is WBCLFDPQCIHJFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O5S/c1-5-15(22)19-14-7-6-13(12-18-14)27(24,25)21-10-8-20(9-11-21)16(23)26-17(2,3)4/h5-7,12H,1,8-11H2,2-4H3,(H,18,19,22).
What are the key properties of tert-butyl 4-[[6-(prop-2-enoylamino)-3-pyridinyl]sulfonyl]piperazine-1-carboxylate?
tert-butyl 4-[[6-(prop-2-enoylamino)-3-pyridinyl]sulfonyl]piperazine-1-carboxylate has a molecular weight of 396.47 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[6-(prop-2-enoylamino)-3-pyridinyl]sulfonyl]piperazine-1-carboxylate is sourced from PubChem (CID 52939047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).