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

C20H22N4O5S — CID 52938293

IUPACbenzyl 4-[[6-(prop-2-enoylamino)-3-pyridinyl]sulfonyl]piperazine-1-carboxylate
SMILESC=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OCc3ccccc3)CC2)cn1
InChIInChI=1S/C20H22N4O5S/c1-2-19(25)22-18-9-8-17(14-21-18)30(27,28)24-12-10-23(11-13-24)20(26)29-15-16-6-4-3-5-7-16/h2-9,14H,1,10-13,15H2,(H,21,22,25)
InChIKeyJGPPRCIHMLKESF-UHFFFAOYSA-N
MW430.49 g/mol
LogP1.85
Rot. Bonds6

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

benzyl 4-[[6-(prop-2-enoylamino)-3-pyridinyl]sulfonyl]piperazine-1-carboxylate (PubChem CID 52938293) has the molecular formula C20H22N4O5S and a molecular weight of 430.49 g/mol. Its IUPAC name is benzyl 4-[[6-(prop-2-enoylamino)-3-pyridinyl]sulfonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[[6-(prop-2-enoylamino)-3-pyridinyl]sulfonyl]piperazine-1-carboxylate
PubChem CID52938293
Molecular FormulaC20H22N4O5S
Molecular Weight430.49 g/mol
Exact Mass430.13
IUPAC Namebenzyl 4-[[6-(prop-2-enoylamino)-3-pyridinyl]sulfonyl]piperazine-1-carboxylate
SMILESC=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OCc3ccccc3)CC2)cn1
InChIInChI=1S/C20H22N4O5S/c1-2-19(25)22-18-9-8-17(14-21-18)30(27,28)24-12-10-23(11-13-24)20(26)29-15-16-6-4-3-5-7-16/h2-9,14H,1,10-13,15H2,(H,21,22,25)
InChIKeyJGPPRCIHMLKESF-UHFFFAOYSA-N
XLogP1.85
TPSA108.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.49
LogP ≤ 51.85
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 benzyl 4-[[6-(prop-2-enoylamino)-3-pyridinyl]sulfonyl]piperazine-1-carboxylate?
The IUPAC name of benzyl 4-[[6-(prop-2-enoylamino)-3-pyridinyl]sulfonyl]piperazine-1-carboxylate (CID 52938293) is benzyl 4-[[6-(prop-2-enoylamino)-3-pyridinyl]sulfonyl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-[[6-(prop-2-enoylamino)-3-pyridinyl]sulfonyl]piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-[[6-(prop-2-enoylamino)-3-pyridinyl]sulfonyl]piperazine-1-carboxylate is C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OCc3ccccc3)CC2)cn1.
What is the InChIKey of benzyl 4-[[6-(prop-2-enoylamino)-3-pyridinyl]sulfonyl]piperazine-1-carboxylate?
The InChIKey is JGPPRCIHMLKESF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O5S/c1-2-19(25)22-18-9-8-17(14-21-18)30(27,28)24-12-10-23(11-13-24)20(26)29-15-16-6-4-3-5-7-16/h2-9,14H,1,10-13,15H2,(H,21,22,25).
What are the key properties of benzyl 4-[[6-(prop-2-enoylamino)-3-pyridinyl]sulfonyl]piperazine-1-carboxylate?
benzyl 4-[[6-(prop-2-enoylamino)-3-pyridinyl]sulfonyl]piperazine-1-carboxylate has a molecular weight of 430.49 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[[6-(prop-2-enoylamino)-3-pyridinyl]sulfonyl]piperazine-1-carboxylate is sourced from PubChem (CID 52938293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).