tert-butyl 4-[2-[(E)-[(S)-tert-butylsulfinyl]iminomethyl]-4-chlorophenyl]piperazine-1-carboxylate

C20H30ClN3O3S — CID 11626077

IUPACtert-butyl 4-[2-[(E)-[(S)-tert-butylsulfinyl]iminomethyl]-4-chlorophenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(Cl)cc2/C=N/[S@@](=O)C(C)(C)C)CC1
InChIInChI=1S/C20H30ClN3O3S/c1-19(2,3)27-18(25)24-11-9-23(10-12-24)17-8-7-16(21)13-15(17)14-22-28(26)20(4,5)6/h7-8,13-14H,9-12H2,1-6H3/b22-14+/t28-/m0/s1
InChIKeyXIZLGUAEPPLTGR-IKIXNTAXSA-N
MW428.00 g/mol
LogP4.28
Rot. Bonds3

About tert-butyl 4-[2-[(E)-[(S)-tert-butylsulfinyl]iminomethyl]-4-chlorophenyl]piperazine-1-carboxylate

tert-butyl 4-[2-[(E)-[(S)-tert-butylsulfinyl]iminomethyl]-4-chlorophenyl]piperazine-1-carboxylate (PubChem CID 11626077) has the molecular formula C20H30ClN3O3S and a molecular weight of 428.00 g/mol. Its IUPAC name is tert-butyl 4-[2-[(E)-[(S)-tert-butylsulfinyl]iminomethyl]-4-chlorophenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[(E)-[(S)-tert-butylsulfinyl]iminomethyl]-4-chlorophenyl]piperazine-1-carboxylate
PubChem CID11626077
Molecular FormulaC20H30ClN3O3S
Molecular Weight428.00 g/mol
Exact Mass427.17
IUPAC Nametert-butyl 4-[2-[(E)-[(S)-tert-butylsulfinyl]iminomethyl]-4-chlorophenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(Cl)cc2/C=N/[S@@](=O)C(C)(C)C)CC1
InChIInChI=1S/C20H30ClN3O3S/c1-19(2,3)27-18(25)24-11-9-23(10-12-24)17-8-7-16(21)13-15(17)14-22-28(26)20(4,5)6/h7-8,13-14H,9-12H2,1-6H3/b22-14+/t28-/m0/s1
InChIKeyXIZLGUAEPPLTGR-IKIXNTAXSA-N
XLogP4.28
TPSA62.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.00
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[(E)-[(S)-tert-butylsulfinyl]iminomethyl]-4-chlorophenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[(E)-[(S)-tert-butylsulfinyl]iminomethyl]-4-chlorophenyl]piperazine-1-carboxylate (CID 11626077) is tert-butyl 4-[2-[(E)-[(S)-tert-butylsulfinyl]iminomethyl]-4-chlorophenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[(E)-[(S)-tert-butylsulfinyl]iminomethyl]-4-chlorophenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[(E)-[(S)-tert-butylsulfinyl]iminomethyl]-4-chlorophenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(Cl)cc2/C=N/[S@@](=O)C(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[2-[(E)-[(S)-tert-butylsulfinyl]iminomethyl]-4-chlorophenyl]piperazine-1-carboxylate?
The InChIKey is XIZLGUAEPPLTGR-IKIXNTAXSA-N. The full InChI is InChI=1S/C20H30ClN3O3S/c1-19(2,3)27-18(25)24-11-9-23(10-12-24)17-8-7-16(21)13-15(17)14-22-28(26)20(4,5)6/h7-8,13-14H,9-12H2,1-6H3/b22-14+/t28-/m0/s1.
What are the key properties of tert-butyl 4-[2-[(E)-[(S)-tert-butylsulfinyl]iminomethyl]-4-chlorophenyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[(E)-[(S)-tert-butylsulfinyl]iminomethyl]-4-chlorophenyl]piperazine-1-carboxylate has a molecular weight of 428.00 g/mol, XLogP of 4.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[(E)-[(S)-tert-butylsulfinyl]iminomethyl]-4-chlorophenyl]piperazine-1-carboxylate is sourced from PubChem (CID 11626077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).