benzyl 4-benzylsulfanylsulfonylpiperidine-1-carboxylate

C20H23NO4S2 — CID 24741051

IUPACbenzyl 4-benzylsulfanylsulfonylpiperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(S(=O)(=O)SCc2ccccc2)CC1
InChIInChI=1S/C20H23NO4S2/c22-20(25-15-17-7-3-1-4-8-17)21-13-11-19(12-14-21)27(23,24)26-16-18-9-5-2-6-10-18/h1-10,19H,11-16H2
InChIKeyDSVKEHRUUIFRFW-UHFFFAOYSA-N
MW405.54 g/mol
LogP4.05
Rot. Bonds6

About benzyl 4-benzylsulfanylsulfonylpiperidine-1-carboxylate

benzyl 4-benzylsulfanylsulfonylpiperidine-1-carboxylate (PubChem CID 24741051) has the molecular formula C20H23NO4S2 and a molecular weight of 405.54 g/mol. Its IUPAC name is benzyl 4-benzylsulfanylsulfonylpiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-benzylsulfanylsulfonylpiperidine-1-carboxylate
PubChem CID24741051
Molecular FormulaC20H23NO4S2
Molecular Weight405.54 g/mol
Exact Mass405.11
IUPAC Namebenzyl 4-benzylsulfanylsulfonylpiperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(S(=O)(=O)SCc2ccccc2)CC1
InChIInChI=1S/C20H23NO4S2/c22-20(25-15-17-7-3-1-4-8-17)21-13-11-19(12-14-21)27(23,24)26-16-18-9-5-2-6-10-18/h1-10,19H,11-16H2
InChIKeyDSVKEHRUUIFRFW-UHFFFAOYSA-N
XLogP4.05
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl 4-[(cyclohexylmethyldisulfanyl)methyl]piperidine-1-carboxylate
CID 167619459
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 4-bromopiperidine-1-carboxylate
CID 2776275
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl 4-(hydroxymethyl)piperidine-1-carboxylate;methanesulfonic acid
CID 86749923
benzyl 4-[2-(2-cyclohexylethyldisulfanyl)ethyl]piperidine-1-carboxylate
CID 167631664
benzyl 4-(3-aminosulfanyl-3-oxopropyl)piperidine-1-carboxylate
CID 18969275
benzyl 4-(2-aminoethyl)piperidine-1-carboxylate
CID 22405759
benzyl 4-ethynylpiperidine-1-carboxylate
CID 126797046
benzyl 4-(benzylamino)piperidine-1-carboxylate
CID 44828828
amino-(1-phenylmethoxycarbonylpiperidin-4-yl)carbamic acid
CID 57102196

Frequently Asked Questions

What is the IUPAC name of benzyl 4-benzylsulfanylsulfonylpiperidine-1-carboxylate?
The IUPAC name of benzyl 4-benzylsulfanylsulfonylpiperidine-1-carboxylate (CID 24741051) is benzyl 4-benzylsulfanylsulfonylpiperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-benzylsulfanylsulfonylpiperidine-1-carboxylate?
The canonical SMILES for benzyl 4-benzylsulfanylsulfonylpiperidine-1-carboxylate is O=C(OCc1ccccc1)N1CCC(S(=O)(=O)SCc2ccccc2)CC1.
What is the InChIKey of benzyl 4-benzylsulfanylsulfonylpiperidine-1-carboxylate?
The InChIKey is DSVKEHRUUIFRFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4S2/c22-20(25-15-17-7-3-1-4-8-17)21-13-11-19(12-14-21)27(23,24)26-16-18-9-5-2-6-10-18/h1-10,19H,11-16H2.
What are the key properties of benzyl 4-benzylsulfanylsulfonylpiperidine-1-carboxylate?
benzyl 4-benzylsulfanylsulfonylpiperidine-1-carboxylate has a molecular weight of 405.54 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-benzylsulfanylsulfonylpiperidine-1-carboxylate is sourced from PubChem (CID 24741051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).