tert-butyl 4-[4-(2-oxopropanoylamino)phenyl]sulfonylpiperazine-1-carboxylate

C18H25N3O6S — CID 56954614

IUPACtert-butyl 4-[4-(2-oxopropanoylamino)phenyl]sulfonylpiperazine-1-carboxylate
SMILESCC(=O)C(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C18H25N3O6S/c1-13(22)16(23)19-14-5-7-15(8-6-14)28(25,26)21-11-9-20(10-12-21)17(24)27-18(2,3)4/h5-8H,9-12H2,1-4H3,(H,19,23)
InChIKeyCKXNJKWQGDGLFM-UHFFFAOYSA-N
MW411.48 g/mol
LogP1.46
Rot. Bonds4

About tert-butyl 4-[4-(2-oxopropanoylamino)phenyl]sulfonylpiperazine-1-carboxylate

tert-butyl 4-[4-(2-oxopropanoylamino)phenyl]sulfonylpiperazine-1-carboxylate (PubChem CID 56954614) has the molecular formula C18H25N3O6S and a molecular weight of 411.48 g/mol. Its IUPAC name is tert-butyl 4-[4-(2-oxopropanoylamino)phenyl]sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(2-oxopropanoylamino)phenyl]sulfonylpiperazine-1-carboxylate
PubChem CID56954614
Molecular FormulaC18H25N3O6S
Molecular Weight411.48 g/mol
Exact Mass411.15
IUPAC Nametert-butyl 4-[4-(2-oxopropanoylamino)phenyl]sulfonylpiperazine-1-carboxylate
SMILESCC(=O)C(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C18H25N3O6S/c1-13(22)16(23)19-14-5-7-15(8-6-14)28(25,26)21-11-9-20(10-12-21)17(24)27-18(2,3)4/h5-8H,9-12H2,1-4H3,(H,19,23)
InChIKeyCKXNJKWQGDGLFM-UHFFFAOYSA-N
XLogP1.46
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', '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-(2-oxopropanoylamino)phenyl]sulfonylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(2-oxopropanoylamino)phenyl]sulfonylpiperazine-1-carboxylate (CID 56954614) is tert-butyl 4-[4-(2-oxopropanoylamino)phenyl]sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(2-oxopropanoylamino)phenyl]sulfonylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(2-oxopropanoylamino)phenyl]sulfonylpiperazine-1-carboxylate is CC(=O)C(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl 4-[4-(2-oxopropanoylamino)phenyl]sulfonylpiperazine-1-carboxylate?
The InChIKey is CKXNJKWQGDGLFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O6S/c1-13(22)16(23)19-14-5-7-15(8-6-14)28(25,26)21-11-9-20(10-12-21)17(24)27-18(2,3)4/h5-8H,9-12H2,1-4H3,(H,19,23).
What are the key properties of tert-butyl 4-[4-(2-oxopropanoylamino)phenyl]sulfonylpiperazine-1-carboxylate?
tert-butyl 4-[4-(2-oxopropanoylamino)phenyl]sulfonylpiperazine-1-carboxylate has a molecular weight of 411.48 g/mol, XLogP of 1.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(2-oxopropanoylamino)phenyl]sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 56954614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).