tert-butyl N-[[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]methyl]carbamate

C19H28N2O4S — CID 135337056

IUPACtert-butyl N-[[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C19H28N2O4S/c1-19(2,3)25-18(22)20-15-17-9-12-21(13-10-17)26(23,24)14-11-16-7-5-4-6-8-16/h4-8,11,14,17H,9-10,12-13,15H2,1-3H3,(H,20,22)/b14-11+
InChIKeyZBOZVYMAGHSVSZ-SDNWHVSQSA-N
MW380.51 g/mol
LogP3.22
Rot. Bonds5

About tert-butyl N-[[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]methyl]carbamate

tert-butyl N-[[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]methyl]carbamate (PubChem CID 135337056) has the molecular formula C19H28N2O4S and a molecular weight of 380.51 g/mol. Its IUPAC name is tert-butyl N-[[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]methyl]carbamate
PubChem CID135337056
Molecular FormulaC19H28N2O4S
Molecular Weight380.51 g/mol
Exact Mass380.18
IUPAC Nametert-butyl N-[[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C19H28N2O4S/c1-19(2,3)25-18(22)20-15-17-9-12-21(13-10-17)26(23,24)14-11-16-7-5-4-6-8-16/h4-8,11,14,17H,9-10,12-13,15H2,1-3H3,(H,20,22)/b14-11+
InChIKeyZBOZVYMAGHSVSZ-SDNWHVSQSA-N
XLogP3.22
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(1-ethylsulfonylpiperidin-4-yl)methyl]carbamate
CID 53256443
(2S)-N-(cyclohexylmethyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]propanamide
CID 8018048
tert-butyl N-[[1-(4-aminophenyl)sulfonylpiperidin-4-yl]methyl]carbamate
CID 23553541
tert-butyl N-[[1-[(3-chlorophenyl)methylsulfonyl]piperidin-4-yl]methyl]carbamate
CID 71632534
tert-butyl N-[[1-(4-oxo-4-phenylbutanoyl)piperidin-4-yl]methyl]carbamate
CID 47089866
N-[2-(2-methylpiperidin-1-yl)ethyl]-1-(2-phenylethenylsulfonyl)piperidine-4-carboxamide
CID 55723617
tert-butyl N-[[1-[2-(4-phenylphenyl)propan-2-yl]piperidin-4-yl]methyl]carbamate
CID 58504033
N-[[2-(hydroxymethyl)phenyl]methyl]-1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carboxamide
CID 135337016
N-[(2R)-5-methylhexan-2-yl]-1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carboxamide
CID 8000435
tert-butyl N-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl]carbamate
CID 22668023
N'-methyl-N'-phenyl-1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carbohydrazide
CID 9480115
N-(imidazo[1,2-a]pyridin-2-ylmethyl)-1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carboxamide
CID 32970234

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]methyl]carbamate (CID 135337056) is tert-butyl N-[[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]methyl]carbamate is CC(C)(C)OC(=O)NCC1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1.
What is the InChIKey of tert-butyl N-[[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]methyl]carbamate?
The InChIKey is ZBOZVYMAGHSVSZ-SDNWHVSQSA-N. The full InChI is InChI=1S/C19H28N2O4S/c1-19(2,3)25-18(22)20-15-17-9-12-21(13-10-17)26(23,24)14-11-16-7-5-4-6-8-16/h4-8,11,14,17H,9-10,12-13,15H2,1-3H3,(H,20,22)/b14-11+.
What are the key properties of tert-butyl N-[[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]methyl]carbamate?
tert-butyl N-[[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]methyl]carbamate has a molecular weight of 380.51 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]methyl]carbamate is sourced from PubChem (CID 135337056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).