1-O-tert-butyl 3-O-[[4-(4-fluorophenyl)phenyl]sulfonylamino] (3R)-piperazine-1,3-dicarboxylate

C22H26FN3O6S — CID 70184072

IUPAC1-O-tert-butyl 3-O-[[4-(4-fluorophenyl)phenyl]sulfonylamino] (3R)-piperazine-1,3-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCN[C@@H](C(=O)ONS(=O)(=O)c2ccc(-c3ccc(F)cc3)cc2)C1
InChIInChI=1S/C22H26FN3O6S/c1-22(2,3)31-21(28)26-13-12-24-19(14-26)20(27)32-25-33(29,30)18-10-6-16(7-11-18)15-4-8-17(23)9-5-15/h4-11,19,24-25H,12-14H2,1-3H3/t19-/m1/s1
InChIKeyRDZQMOSPSCJTHO-LJQANCHMSA-N
MW479.53 g/mol
LogP2.44
Rot. Bonds5

About 1-O-tert-butyl 3-O-[[4-(4-fluorophenyl)phenyl]sulfonylamino] (3R)-piperazine-1,3-dicarboxylate

1-O-tert-butyl 3-O-[[4-(4-fluorophenyl)phenyl]sulfonylamino] (3R)-piperazine-1,3-dicarboxylate (PubChem CID 70184072) has the molecular formula C22H26FN3O6S and a molecular weight of 479.53 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-[[4-(4-fluorophenyl)phenyl]sulfonylamino] (3R)-piperazine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-[[4-(4-fluorophenyl)phenyl]sulfonylamino] (3R)-piperazine-1,3-dicarboxylate
PubChem CID70184072
Molecular FormulaC22H26FN3O6S
Molecular Weight479.53 g/mol
Exact Mass479.15
IUPAC Name1-O-tert-butyl 3-O-[[4-(4-fluorophenyl)phenyl]sulfonylamino] (3R)-piperazine-1,3-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCN[C@@H](C(=O)ONS(=O)(=O)c2ccc(-c3ccc(F)cc3)cc2)C1
InChIInChI=1S/C22H26FN3O6S/c1-22(2,3)31-21(28)26-13-12-24-19(14-26)20(27)32-25-33(29,30)18-10-6-16(7-11-18)15-4-8-17(23)9-5-15/h4-11,19,24-25H,12-14H2,1-3H3/t19-/m1/s1
InChIKeyRDZQMOSPSCJTHO-LJQANCHMSA-N
XLogP2.44
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.53
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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tert-butyl 3-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]piperazine-1-carboxylate
CID 129217036
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CID 159445241
tert-butyl 4-[2-(4-fluorophenyl)sulfonylethyl]piperidine-1-carboxylate
CID 18374764
tert-butyl 4-[4-[(4-fluorophenyl)sulfonylamino]benzoyl]piperazine-1-carboxylate
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tert-butyl 3-(2-methylsulfanylphenyl)piperazine-1-carboxylate
CID 83806256
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CID 69060656

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-[[4-(4-fluorophenyl)phenyl]sulfonylamino] (3R)-piperazine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-[[4-(4-fluorophenyl)phenyl]sulfonylamino] (3R)-piperazine-1,3-dicarboxylate (CID 70184072) is 1-O-tert-butyl 3-O-[[4-(4-fluorophenyl)phenyl]sulfonylamino] (3R)-piperazine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-[[4-(4-fluorophenyl)phenyl]sulfonylamino] (3R)-piperazine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-[[4-(4-fluorophenyl)phenyl]sulfonylamino] (3R)-piperazine-1,3-dicarboxylate is CC(C)(C)OC(=O)N1CCN[C@@H](C(=O)ONS(=O)(=O)c2ccc(-c3ccc(F)cc3)cc2)C1.
What is the InChIKey of 1-O-tert-butyl 3-O-[[4-(4-fluorophenyl)phenyl]sulfonylamino] (3R)-piperazine-1,3-dicarboxylate?
The InChIKey is RDZQMOSPSCJTHO-LJQANCHMSA-N. The full InChI is InChI=1S/C22H26FN3O6S/c1-22(2,3)31-21(28)26-13-12-24-19(14-26)20(27)32-25-33(29,30)18-10-6-16(7-11-18)15-4-8-17(23)9-5-15/h4-11,19,24-25H,12-14H2,1-3H3/t19-/m1/s1.
What are the key properties of 1-O-tert-butyl 3-O-[[4-(4-fluorophenyl)phenyl]sulfonylamino] (3R)-piperazine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-[[4-(4-fluorophenyl)phenyl]sulfonylamino] (3R)-piperazine-1,3-dicarboxylate has a molecular weight of 479.53 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-[[4-(4-fluorophenyl)phenyl]sulfonylamino] (3R)-piperazine-1,3-dicarboxylate is sourced from PubChem (CID 70184072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).