tert-butyl 4-[(4-methylphenyl)sulfonyliminomethyl]piperazine-1-carboxylate

C17H25N3O4S — CID 175856555

IUPACtert-butyl 4-[(4-methylphenyl)sulfonyliminomethyl]piperazine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)N=CN2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C17H25N3O4S/c1-14-5-7-15(8-6-14)25(22,23)18-13-19-9-11-20(12-10-19)16(21)24-17(2,3)4/h5-8,13H,9-12H2,1-4H3
InChIKeyZCJUXJONHODPFL-UHFFFAOYSA-N
MW367.47 g/mol
LogP2.26
Rot. Bonds3

About tert-butyl 4-[(4-methylphenyl)sulfonyliminomethyl]piperazine-1-carboxylate

tert-butyl 4-[(4-methylphenyl)sulfonyliminomethyl]piperazine-1-carboxylate (PubChem CID 175856555) has the molecular formula C17H25N3O4S and a molecular weight of 367.47 g/mol. Its IUPAC name is tert-butyl 4-[(4-methylphenyl)sulfonyliminomethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(4-methylphenyl)sulfonyliminomethyl]piperazine-1-carboxylate
PubChem CID175856555
Molecular FormulaC17H25N3O4S
Molecular Weight367.47 g/mol
Exact Mass367.16
IUPAC Nametert-butyl 4-[(4-methylphenyl)sulfonyliminomethyl]piperazine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)N=CN2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C17H25N3O4S/c1-14-5-7-15(8-6-14)25(22,23)18-13-19-9-11-20(12-10-19)16(21)24-17(2,3)4/h5-8,13H,9-12H2,1-4H3
InChIKeyZCJUXJONHODPFL-UHFFFAOYSA-N
XLogP2.26
TPSA79.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-O-tert-butyl 1-O-(4-methylphenyl) piperazine-1,4-dicarboxylate
CID 89003645
sodium;tert-butyl piperazine-1-carboxylate;chloro-(4-methylphenyl)sulfonylazanide
CID 87877953
tert-butyl 4-(4-methylphenyl)piperazine-1-carboxylate;methane
CID 167653835
tert-butyl 4-butylpiperazine-1-carboxylate;tert-butyl 4-(3-hydroxypropyl)piperazine-1-carboxylate;4-methylbenzenesulfonyl chloride
CID 161277475
4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]benzenesulfonic acid
CID 171488527
tert-butyl (4R)-4-(4-methylphenyl)sulfonyloxyazepane-1-carboxylate
CID 129258854
tert-butyl 4-[2-[(E)-[(4-methylphenyl)sulfanylhydrazinylidene]methyl]phenyl]piperazine-1-carboxylate
CID 166935619
tert-butyl 6-[(4-methylphenyl)sulfonylhydrazinylidene]-2-azaspiro[3.3]heptane-2-carboxylate
CID 164710501
tert-butyl 4-(4-chlorophenyl)sulfonylpiperazine-1-carboxylate
CID 2796253
tert-butyl (3R,4R)-3,4-bis-(4-methylphenyl)sulfonyloxypiperidine-1-carboxylate
CID 125180404
tert-butyl (3S,4S)-3,4-bis[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 169122956
tert-butyl 3-fluoro-3-[(4-methylphenyl)sulfonyloxymethyl]azetidine-1-carboxylate
CID 129250649

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(4-methylphenyl)sulfonyliminomethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(4-methylphenyl)sulfonyliminomethyl]piperazine-1-carboxylate (CID 175856555) is tert-butyl 4-[(4-methylphenyl)sulfonyliminomethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(4-methylphenyl)sulfonyliminomethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(4-methylphenyl)sulfonyliminomethyl]piperazine-1-carboxylate is Cc1ccc(S(=O)(=O)N=CN2CCN(C(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl 4-[(4-methylphenyl)sulfonyliminomethyl]piperazine-1-carboxylate?
The InChIKey is ZCJUXJONHODPFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O4S/c1-14-5-7-15(8-6-14)25(22,23)18-13-19-9-11-20(12-10-19)16(21)24-17(2,3)4/h5-8,13H,9-12H2,1-4H3.
What are the key properties of tert-butyl 4-[(4-methylphenyl)sulfonyliminomethyl]piperazine-1-carboxylate?
tert-butyl 4-[(4-methylphenyl)sulfonyliminomethyl]piperazine-1-carboxylate has a molecular weight of 367.47 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(4-methylphenyl)sulfonyliminomethyl]piperazine-1-carboxylate is sourced from PubChem (CID 175856555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).