tert-butyl 4-[N'-(2-methylsulfonylethyl)carbamimidoyl]piperazine-1-carboxylate

C13H26N4O4S — CID 111063438

IUPACtert-butyl 4-[N'-(2-methylsulfonylethyl)carbamimidoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(/C(N)=N/CCS(C)(=O)=O)CC1
InChIInChI=1S/C13H26N4O4S/c1-13(2,3)21-12(18)17-8-6-16(7-9-17)11(14)15-5-10-22(4,19)20/h5-10H2,1-4H3,(H2,14,15)
InChIKeyULEZOKHJZNFLQW-UHFFFAOYSA-N
MW334.44 g/mol
LogP-0.10
Rot. Bonds3

About tert-butyl 4-[N'-(2-methylsulfonylethyl)carbamimidoyl]piperazine-1-carboxylate

tert-butyl 4-[N'-(2-methylsulfonylethyl)carbamimidoyl]piperazine-1-carboxylate (PubChem CID 111063438) has the molecular formula C13H26N4O4S and a molecular weight of 334.44 g/mol. Its IUPAC name is tert-butyl 4-[N'-(2-methylsulfonylethyl)carbamimidoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[N'-(2-methylsulfonylethyl)carbamimidoyl]piperazine-1-carboxylate
PubChem CID111063438
Molecular FormulaC13H26N4O4S
Molecular Weight334.44 g/mol
Exact Mass334.17
IUPAC Nametert-butyl 4-[N'-(2-methylsulfonylethyl)carbamimidoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(/C(N)=N/CCS(C)(=O)=O)CC1
InChIInChI=1S/C13H26N4O4S/c1-13(2,3)21-12(18)17-8-6-16(7-9-17)11(14)15-5-10-22(4,19)20/h5-10H2,1-4H3,(H2,14,15)
InChIKeyULEZOKHJZNFLQW-UHFFFAOYSA-N
XLogP-0.10
TPSA105.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

tert-butyl 4-[N'-(2-methylsulfonylethyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111063437
tert-butyl 4-[N'-(3-methylsulfonylpropyl)carbamimidoyl]piperazine-1-carboxylate
CID 111067206
tert-butyl 4-[N'-[2-(tert-butylamino)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111803385
tert-butyl 4-[N'-[4-(4-methylpiperazin-1-yl)butyl]carbamimidoyl]piperazine-1-carboxylate
CID 111060197
tert-butyl 4-(N'-pent-3-enylcarbamimidoyl)piperazine-1-carboxylate
CID 111813706
tert-butyl 4-[N'-[3-(dimethylamino)-3-oxopropyl]carbamimidoyl]piperazine-1-carboxylate
CID 111068241
tert-butyl 4-[N'-[3-(ethylsulfonylamino)propyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111093516
tert-butyl 4-[N'-(2-propan-2-yloxyethyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 110032681
tert-butyl 4-[N'-[3-(dimethylamino)-3-oxopropyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111068240
tert-butyl 4-[N'-[2-[ethyl(propan-2-yl)amino]ethyl]carbamimidoyl]piperazine-1-carboxylate
CID 111096436
tert-butyl 4-(2-methylsulfonylethyl)piperazine-1-carboxylate
CID 66649624
tert-butyl 4-[N'-(2-ethyl-2-hydroxybutyl)carbamimidoyl]piperazine-1-carboxylate
CID 111089089

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[N'-(2-methylsulfonylethyl)carbamimidoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[N'-(2-methylsulfonylethyl)carbamimidoyl]piperazine-1-carboxylate (CID 111063438) is tert-butyl 4-[N'-(2-methylsulfonylethyl)carbamimidoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[N'-(2-methylsulfonylethyl)carbamimidoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[N'-(2-methylsulfonylethyl)carbamimidoyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(/C(N)=N/CCS(C)(=O)=O)CC1.
What is the InChIKey of tert-butyl 4-[N'-(2-methylsulfonylethyl)carbamimidoyl]piperazine-1-carboxylate?
The InChIKey is ULEZOKHJZNFLQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N4O4S/c1-13(2,3)21-12(18)17-8-6-16(7-9-17)11(14)15-5-10-22(4,19)20/h5-10H2,1-4H3,(H2,14,15).
What are the key properties of tert-butyl 4-[N'-(2-methylsulfonylethyl)carbamimidoyl]piperazine-1-carboxylate?
tert-butyl 4-[N'-(2-methylsulfonylethyl)carbamimidoyl]piperazine-1-carboxylate has a molecular weight of 334.44 g/mol, XLogP of -0.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[N'-(2-methylsulfonylethyl)carbamimidoyl]piperazine-1-carboxylate is sourced from PubChem (CID 111063438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).