4-benzylsulfonylpiperidine;tert-butyl formate

C17H27NO4S — CID 174966980

IUPAC4-benzylsulfonylpiperidine;tert-butyl formate
SMILESCC(C)(C)OC=O.O=S(=O)(Cc1ccccc1)C1CCNCC1
InChIInChI=1S/C12H17NO2S.C5H10O2/c14-16(15,12-6-8-13-9-7-12)10-11-4-2-1-3-5-11;1-5(2,3)7-4-6/h1-5,12-13H,6-10H2;4H,1-3H3
InChIKeyZGUQBSWDFZFIJV-UHFFFAOYSA-N
MW341.47 g/mol
LogP2.31
Rot. Bonds4

About 4-benzylsulfonylpiperidine;tert-butyl formate

4-benzylsulfonylpiperidine;tert-butyl formate (PubChem CID 174966980) has the molecular formula C17H27NO4S and a molecular weight of 341.47 g/mol. Its IUPAC name is 4-benzylsulfonylpiperidine;tert-butyl formate.

Molecular Properties

Compound Name4-benzylsulfonylpiperidine;tert-butyl formate
PubChem CID174966980
Molecular FormulaC17H27NO4S
Molecular Weight341.47 g/mol
Exact Mass341.17
IUPAC Name4-benzylsulfonylpiperidine;tert-butyl formate
SMILESCC(C)(C)OC=O.O=S(=O)(Cc1ccccc1)C1CCNCC1
InChIInChI=1S/C12H17NO2S.C5H10O2/c14-16(15,12-6-8-13-9-7-12)10-11-4-2-1-3-5-11;1-5(2,3)7-4-6/h1-5,12-13H,6-10H2;4H,1-3H3
InChIKeyZGUQBSWDFZFIJV-UHFFFAOYSA-N
XLogP2.31
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.47
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Tert-butyl [1-(benzylsulfonyl)piperidin-4-yl]methylcarbamate
CID 24761445
1-(Tert-butoxycarbonyl)-4-(2-fluorobenzylsulfonyl)piperidine
CID 22248153
tert-butyl N-[2-(4-fluorophenyl)ethylsulfonyl-piperidin-4-ylmethyl]carbamate
CID 69414495
Tert-butyl 4-[3-(4-fluorophenyl)prop-2-enylsulfonyl]piperidine-1-carboxylate
CID 174447114
Tert-butyl 4-(2-fluoro-4-phenylbut-2-enyl)sulfonylpiperidine-1-carboxylate
CID 174466422
Tert-butyl 4-[(2-fluoro-3-phenylprop-2-enyl)sulfonylmethyl]piperidine-1-carboxylate
CID 174466608
[1-Cyclopropyl-2-[4-[1-(4-fluorophenyl)prop-2-enylsulfonyl]piperidin-4-yl]ethyl] formate
CID 174486004
[2-(4-Fluoropiperidin-4-yl)-1-[1-(4-methylphenyl)prop-2-enylsulfonyl]ethyl] formate
CID 174647505
N-methyl-2-((1-(phenethylsulfonyl)piperidin-4-yl)sulfonyl)acetamide
CID 71809143
(E)-methyl 2-((1-(styrylsulfonyl)piperidin-4-yl)sulfonyl)acetate
CID 71809170
Tert-butyl 1,1-dioxo-2-phenyl-1,4-thiazinane-4-carboxylate
CID 15665917
4-(Benzylsulfonylmethyl)piperidine
CID 18364747

Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfonylpiperidine;tert-butyl formate?
The IUPAC name of 4-benzylsulfonylpiperidine;tert-butyl formate (CID 174966980) is 4-benzylsulfonylpiperidine;tert-butyl formate.
What is the SMILES notation for 4-benzylsulfonylpiperidine;tert-butyl formate?
The canonical SMILES for 4-benzylsulfonylpiperidine;tert-butyl formate is CC(C)(C)OC=O.O=S(=O)(Cc1ccccc1)C1CCNCC1.
What is the InChIKey of 4-benzylsulfonylpiperidine;tert-butyl formate?
The InChIKey is ZGUQBSWDFZFIJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S.C5H10O2/c14-16(15,12-6-8-13-9-7-12)10-11-4-2-1-3-5-11;1-5(2,3)7-4-6/h1-5,12-13H,6-10H2;4H,1-3H3.
What are the key properties of 4-benzylsulfonylpiperidine;tert-butyl formate?
4-benzylsulfonylpiperidine;tert-butyl formate has a molecular weight of 341.47 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfonylpiperidine;tert-butyl formate is sourced from PubChem (CID 174966980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).