benzyl 4-[2-(iodomethylsulfonyl)ethyl]piperidine-1-carboxylate

C16H22INO4S — CID 89324891

IUPACbenzyl 4-[2-(iodomethylsulfonyl)ethyl]piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(CCS(=O)(=O)CI)CC1
InChIInChI=1S/C16H22INO4S/c17-13-23(20,21)11-8-14-6-9-18(10-7-14)16(19)22-12-15-4-2-1-3-5-15/h1-5,14H,6-13H2
InChIKeyIWTSJMQEPIVAQU-UHFFFAOYSA-N
MW451.33 g/mol
LogP3.23
Rot. Bonds6

About benzyl 4-[2-(iodomethylsulfonyl)ethyl]piperidine-1-carboxylate

benzyl 4-[2-(iodomethylsulfonyl)ethyl]piperidine-1-carboxylate (PubChem CID 89324891) has the molecular formula C16H22INO4S and a molecular weight of 451.33 g/mol. Its IUPAC name is benzyl 4-[2-(iodomethylsulfonyl)ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[2-(iodomethylsulfonyl)ethyl]piperidine-1-carboxylate
PubChem CID89324891
Molecular FormulaC16H22INO4S
Molecular Weight451.33 g/mol
Exact Mass451.03
IUPAC Namebenzyl 4-[2-(iodomethylsulfonyl)ethyl]piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(CCS(=O)(=O)CI)CC1
InChIInChI=1S/C16H22INO4S/c17-13-23(20,21)11-8-14-6-9-18(10-7-14)16(19)22-12-15-4-2-1-3-5-15/h1-5,14H,6-13H2
InChIKeyIWTSJMQEPIVAQU-UHFFFAOYSA-N
XLogP3.23
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.33
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl 4-(2-benzylsulfonylethyl)piperidine-1-carboxylate
CID 171485073
2-methyl-2-[2-(1-phenylmethoxycarbonylpiperidin-4-yl)ethylsulfonyl]propanoic acid
CID 164946185
benzyl 4-(2-aminoethyl)piperidine-1-carboxylate
CID 22405759
benzyl 4-(2-chloroethyl)piperidine-1-carboxylate
CID 71646574
benzyl 4-(2-acetylsulfanylethyl)piperidine-1-carboxylate
CID 146241929
benzyl 4-(3-oxo-3-phenylpropyl)piperidine-1-carboxylate
CID 18187454
benzyl 4-(hydroxymethyl)piperidine-1-carboxylate;methanesulfonic acid
CID 86749923
benzyl 4-(3-hydrazinyl-3-oxopropyl)piperidine-1-carboxylate
CID 11335745
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl 4-[2-(2-cyclohexylethyldisulfanyl)ethyl]piperidine-1-carboxylate
CID 167631664
benzyl 4-(3-aminosulfanyl-3-oxopropyl)piperidine-1-carboxylate
CID 18969275
benzyl 4-(5-bromopentyl)piperidine-1-carboxylate
CID 58306239

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[2-(iodomethylsulfonyl)ethyl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[2-(iodomethylsulfonyl)ethyl]piperidine-1-carboxylate (CID 89324891) is benzyl 4-[2-(iodomethylsulfonyl)ethyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[2-(iodomethylsulfonyl)ethyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[2-(iodomethylsulfonyl)ethyl]piperidine-1-carboxylate is O=C(OCc1ccccc1)N1CCC(CCS(=O)(=O)CI)CC1.
What is the InChIKey of benzyl 4-[2-(iodomethylsulfonyl)ethyl]piperidine-1-carboxylate?
The InChIKey is IWTSJMQEPIVAQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22INO4S/c17-13-23(20,21)11-8-14-6-9-18(10-7-14)16(19)22-12-15-4-2-1-3-5-15/h1-5,14H,6-13H2.
What are the key properties of benzyl 4-[2-(iodomethylsulfonyl)ethyl]piperidine-1-carboxylate?
benzyl 4-[2-(iodomethylsulfonyl)ethyl]piperidine-1-carboxylate has a molecular weight of 451.33 g/mol, XLogP of 3.23, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[2-(iodomethylsulfonyl)ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 89324891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).