benzyl 4-(2-benzylsulfonylethyl)piperidine-1-carboxylate

C22H27NO4S — CID 171485073

IUPACbenzyl 4-(2-benzylsulfonylethyl)piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(CCS(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C22H27NO4S/c24-22(27-17-20-7-3-1-4-8-20)23-14-11-19(12-15-23)13-16-28(25,26)18-21-9-5-2-6-10-21/h1-10,19H,11-18H2
InChIKeyLTZQEYBLLJARGP-UHFFFAOYSA-N
MW401.53 g/mol
LogP4.04
Rot. Bonds7

About benzyl 4-(2-benzylsulfonylethyl)piperidine-1-carboxylate

benzyl 4-(2-benzylsulfonylethyl)piperidine-1-carboxylate (PubChem CID 171485073) has the molecular formula C22H27NO4S and a molecular weight of 401.53 g/mol. Its IUPAC name is benzyl 4-(2-benzylsulfonylethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(2-benzylsulfonylethyl)piperidine-1-carboxylate
PubChem CID171485073
Molecular FormulaC22H27NO4S
Molecular Weight401.53 g/mol
Exact Mass401.17
IUPAC Namebenzyl 4-(2-benzylsulfonylethyl)piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(CCS(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C22H27NO4S/c24-22(27-17-20-7-3-1-4-8-20)23-14-11-19(12-15-23)13-16-28(25,26)18-21-9-5-2-6-10-21/h1-10,19H,11-18H2
InChIKeyLTZQEYBLLJARGP-UHFFFAOYSA-N
XLogP4.04
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 4-[2-(iodomethylsulfonyl)ethyl]piperidine-1-carboxylate
CID 89324891
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-(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
benzyl 4-(2-acetylsulfanylethyl)piperidine-1-carboxylate
CID 146241929

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(2-benzylsulfonylethyl)piperidine-1-carboxylate?
The IUPAC name of benzyl 4-(2-benzylsulfonylethyl)piperidine-1-carboxylate (CID 171485073) is benzyl 4-(2-benzylsulfonylethyl)piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-(2-benzylsulfonylethyl)piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-(2-benzylsulfonylethyl)piperidine-1-carboxylate is O=C(OCc1ccccc1)N1CCC(CCS(=O)(=O)Cc2ccccc2)CC1.
What is the InChIKey of benzyl 4-(2-benzylsulfonylethyl)piperidine-1-carboxylate?
The InChIKey is LTZQEYBLLJARGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO4S/c24-22(27-17-20-7-3-1-4-8-20)23-14-11-19(12-15-23)13-16-28(25,26)18-21-9-5-2-6-10-21/h1-10,19H,11-18H2.
What are the key properties of benzyl 4-(2-benzylsulfonylethyl)piperidine-1-carboxylate?
benzyl 4-(2-benzylsulfonylethyl)piperidine-1-carboxylate has a molecular weight of 401.53 g/mol, XLogP of 4.04, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(2-benzylsulfonylethyl)piperidine-1-carboxylate is sourced from PubChem (CID 171485073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).