tert-butyl 4-[2-[(E)-[(S)-tert-butylsulfinyl]iminomethyl]-6-chlorophenyl]piperazine-1-carboxylate

C20H30ClN3O3S — CID 11611651

IUPACtert-butyl 4-[2-[(E)-[(S)-tert-butylsulfinyl]iminomethyl]-6-chlorophenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2c(Cl)cccc2/C=N/[S@@](=O)C(C)(C)C)CC1
InChIInChI=1S/C20H30ClN3O3S/c1-19(2,3)27-18(25)24-12-10-23(11-13-24)17-15(8-7-9-16(17)21)14-22-28(26)20(4,5)6/h7-9,14H,10-13H2,1-6H3/b22-14+/t28-/m0/s1
InChIKeySBGIOGSWYZAERD-IKIXNTAXSA-N
MW428.00 g/mol
LogP4.28
Rot. Bonds3

About tert-butyl 4-[2-[(E)-[(S)-tert-butylsulfinyl]iminomethyl]-6-chlorophenyl]piperazine-1-carboxylate

tert-butyl 4-[2-[(E)-[(S)-tert-butylsulfinyl]iminomethyl]-6-chlorophenyl]piperazine-1-carboxylate (PubChem CID 11611651) 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]-6-chlorophenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[(E)-[(S)-tert-butylsulfinyl]iminomethyl]-6-chlorophenyl]piperazine-1-carboxylate
PubChem CID11611651
Molecular FormulaC20H30ClN3O3S
Molecular Weight428.00 g/mol
Exact Mass427.17
IUPAC Nametert-butyl 4-[2-[(E)-[(S)-tert-butylsulfinyl]iminomethyl]-6-chlorophenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2c(Cl)cccc2/C=N/[S@@](=O)C(C)(C)C)CC1
InChIInChI=1S/C20H30ClN3O3S/c1-19(2,3)27-18(25)24-12-10-23(11-13-24)17-15(8-7-9-16(17)21)14-22-28(26)20(4,5)6/h7-9,14H,10-13H2,1-6H3/b22-14+/t28-/m0/s1
InChIKeySBGIOGSWYZAERD-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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Related Compounds

tert-butyl 4-[2-[(E)-[(S)-tert-butylsulfinyl]iminomethyl]-4-chlorophenyl]piperazine-1-carboxylate
CID 11626077
tert-butyl 4-(2-fluoro-6-formylphenyl)piperazine-1-carboxylate
CID 11601990
tert-butyl 4-(3-chlorophenyl)piperazine-1-carboxylate;ethane
CID 178158418
tert-butyl 4-[2-(aminomethyl)-3-chlorophenyl]piperazine-1-carboxylate
CID 104933388
tert-butyl 4-(4-amino-2,6-dichlorophenyl)piperazine-1-carboxylate
CID 18007686
tert-butyl 4-(4,5-dichloro-2-formylphenyl)piperazine-1-carboxylate
CID 162434268
tert-butyl 4-(3-pyrrolidin-1-ylphenyl)-1,4-diazepane-1-carboxylate
CID 163229877
tert-butyl 4-[2-[[amino-(2-methylphenyl)sulfonylamino]methyl]-6-chlorophenyl]piperazine-1-carboxylate
CID 162434310
tert-butyl 4-[3-chloro-4-[(phenylhydrazinylidene)methyl]phenyl]piperazine-1-carboxylate
CID 169382917
tert-butyl 4-(6-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazine-1-carboxylate;6-chloro-2,3-dihydro-1,4-benzodioxin-5-amine
CID 118064922
tert-butyl 4-(4-chloro-3-methylphenyl)piperazine-1-carboxylate;ethane
CID 143766632
tert-butyl 4-(4-methylphenyl)piperazine-1-carboxylate;methane
CID 167653835

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[(E)-[(S)-tert-butylsulfinyl]iminomethyl]-6-chlorophenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[(E)-[(S)-tert-butylsulfinyl]iminomethyl]-6-chlorophenyl]piperazine-1-carboxylate (CID 11611651) is tert-butyl 4-[2-[(E)-[(S)-tert-butylsulfinyl]iminomethyl]-6-chlorophenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[(E)-[(S)-tert-butylsulfinyl]iminomethyl]-6-chlorophenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[(E)-[(S)-tert-butylsulfinyl]iminomethyl]-6-chlorophenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2c(Cl)cccc2/C=N/[S@@](=O)C(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[2-[(E)-[(S)-tert-butylsulfinyl]iminomethyl]-6-chlorophenyl]piperazine-1-carboxylate?
The InChIKey is SBGIOGSWYZAERD-IKIXNTAXSA-N. The full InChI is InChI=1S/C20H30ClN3O3S/c1-19(2,3)27-18(25)24-12-10-23(11-13-24)17-15(8-7-9-16(17)21)14-22-28(26)20(4,5)6/h7-9,14H,10-13H2,1-6H3/b22-14+/t28-/m0/s1.
What are the key properties of tert-butyl 4-[2-[(E)-[(S)-tert-butylsulfinyl]iminomethyl]-6-chlorophenyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[(E)-[(S)-tert-butylsulfinyl]iminomethyl]-6-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]-6-chlorophenyl]piperazine-1-carboxylate is sourced from PubChem (CID 11611651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).