tert-butyl 4-[2-(2-methoxyethoxy)ethylsulfonyl]piperazine-1-carboxylate

C14H28N2O6S — CID 110605694

IUPACtert-butyl 4-[2-(2-methoxyethoxy)ethylsulfonyl]piperazine-1-carboxylate
SMILESCOCCOCCS(=O)(=O)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C14H28N2O6S/c1-14(2,3)22-13(17)15-5-7-16(8-6-15)23(18,19)12-11-21-10-9-20-4/h5-12H2,1-4H3
InChIKeyIUSZDYFAPZFLNH-UHFFFAOYSA-N
MW352.45 g/mol
LogP0.53
Rot. Bonds7

About tert-butyl 4-[2-(2-methoxyethoxy)ethylsulfonyl]piperazine-1-carboxylate

tert-butyl 4-[2-(2-methoxyethoxy)ethylsulfonyl]piperazine-1-carboxylate (PubChem CID 110605694) has the molecular formula C14H28N2O6S and a molecular weight of 352.45 g/mol. Its IUPAC name is tert-butyl 4-[2-(2-methoxyethoxy)ethylsulfonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(2-methoxyethoxy)ethylsulfonyl]piperazine-1-carboxylate
PubChem CID110605694
Molecular FormulaC14H28N2O6S
Molecular Weight352.45 g/mol
Exact Mass352.17
IUPAC Nametert-butyl 4-[2-(2-methoxyethoxy)ethylsulfonyl]piperazine-1-carboxylate
SMILESCOCCOCCS(=O)(=O)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C14H28N2O6S/c1-14(2,3)22-13(17)15-5-7-16(8-6-15)23(18,19)12-11-21-10-9-20-4/h5-12H2,1-4H3
InChIKeyIUSZDYFAPZFLNH-UHFFFAOYSA-N
XLogP0.53
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.45
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-chlorosulfonylpiperazine-1-carboxylate
CID 22914649
tert-butyl 4-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]piperidine-1-carboxylate
CID 155783169
tert-butyl 4-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]oxypiperidine-1-carboxylate
CID 155783145
tert-butyl 4-[[2-(2-methoxyethoxy)ethylamino]methyl]piperidine-1-carboxylate
CID 103730211
tert-butyl 4-(iodomethyl)-4-[2-(2-methoxyethoxy)ethoxy]piperidine-1-carboxylate
CID 104969779
tert-butyl 4-[3-(1-but-3-enylsulfonylpiperidin-4-yl)propyl]piperidine-1-carboxylate
CID 142200983
tert-butyl 4-[(2S)-1-methoxypropan-2-yl]piperazine-1-carboxylate
CID 129370784
tert-butyl 4-(2-methylsulfonylethyl)piperazine-1-carboxylate
CID 66649624
ditert-butyl 2-(2-pyrrolidin-1-ylsulfonylethyl)piperazine-1,4-dicarboxylate
CID 22711412
tert-butyl 4-(methylsulfonimidoyl)-1,4-diazepane-1-carboxylate
CID 138987603
tert-butyl 4-[4-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]phenyl]-2,3-dihydroquinoxaline-1-carboxylate
CID 66863434
4-[2-(2-methoxyethoxy)acetyl]piperazine-1-sulfonamide
CID 113235213

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(2-methoxyethoxy)ethylsulfonyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(2-methoxyethoxy)ethylsulfonyl]piperazine-1-carboxylate (CID 110605694) is tert-butyl 4-[2-(2-methoxyethoxy)ethylsulfonyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(2-methoxyethoxy)ethylsulfonyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(2-methoxyethoxy)ethylsulfonyl]piperazine-1-carboxylate is COCCOCCS(=O)(=O)N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[2-(2-methoxyethoxy)ethylsulfonyl]piperazine-1-carboxylate?
The InChIKey is IUSZDYFAPZFLNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O6S/c1-14(2,3)22-13(17)15-5-7-16(8-6-15)23(18,19)12-11-21-10-9-20-4/h5-12H2,1-4H3.
What are the key properties of tert-butyl 4-[2-(2-methoxyethoxy)ethylsulfonyl]piperazine-1-carboxylate?
tert-butyl 4-[2-(2-methoxyethoxy)ethylsulfonyl]piperazine-1-carboxylate has a molecular weight of 352.45 g/mol, XLogP of 0.53, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(2-methoxyethoxy)ethylsulfonyl]piperazine-1-carboxylate is sourced from PubChem (CID 110605694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).