tert-butyl N-[[1-[(3-chlorophenyl)methylsulfonyl]piperidin-4-yl]methyl]carbamate

C18H27ClN2O4S — CID 71632534

IUPACtert-butyl N-[[1-[(3-chlorophenyl)methylsulfonyl]piperidin-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCN(S(=O)(=O)Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C18H27ClN2O4S/c1-18(2,3)25-17(22)20-12-14-7-9-21(10-8-14)26(23,24)13-15-5-4-6-16(19)11-15/h4-6,11,14H,7-10,12-13H2,1-3H3,(H,20,22)
InChIKeyROOUDXCLAVIYQO-UHFFFAOYSA-N
MW402.94 g/mol
LogP3.41
Rot. Bonds5

About tert-butyl N-[[1-[(3-chlorophenyl)methylsulfonyl]piperidin-4-yl]methyl]carbamate

tert-butyl N-[[1-[(3-chlorophenyl)methylsulfonyl]piperidin-4-yl]methyl]carbamate (PubChem CID 71632534) has the molecular formula C18H27ClN2O4S and a molecular weight of 402.94 g/mol. Its IUPAC name is tert-butyl N-[[1-[(3-chlorophenyl)methylsulfonyl]piperidin-4-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-[(3-chlorophenyl)methylsulfonyl]piperidin-4-yl]methyl]carbamate
PubChem CID71632534
Molecular FormulaC18H27ClN2O4S
Molecular Weight402.94 g/mol
Exact Mass402.14
IUPAC Nametert-butyl N-[[1-[(3-chlorophenyl)methylsulfonyl]piperidin-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCN(S(=O)(=O)Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C18H27ClN2O4S/c1-18(2,3)25-17(22)20-12-14-7-9-21(10-8-14)26(23,24)13-15-5-4-6-16(19)11-15/h4-6,11,14H,7-10,12-13H2,1-3H3,(H,20,22)
InChIKeyROOUDXCLAVIYQO-UHFFFAOYSA-N
XLogP3.41
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.94
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[1-[(3-chlorophenyl)methylsulfonyl]piperidin-3-yl]carbamate
CID 71632046
tert-butyl N-[(1-ethylsulfonylpiperidin-4-yl)methyl]carbamate
CID 53256443
tert-butyl 4-[[(3-chlorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate
CID 71630261
tert-butyl (2S)-4-[(3-chlorophenyl)methylsulfonyl]-2-methylpiperazine-1-carboxylate
CID 97177065
1-[(3-chlorophenyl)methylsulfonyl]-N-[3-(3-methylphenyl)propyl]piperidine-4-carboxamide
CID 99951535
tert-butyl N-[[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]methyl]carbamate
CID 135337056
N-(5-chloro-2-methylphenyl)-1-[(3-chlorophenyl)methylsulfonyl]piperidine-4-carboxamide
CID 92642541
1-[(3-chlorophenyl)methylsulfonyl]-N-[(2-ethoxyphenyl)methyl]piperidine-4-carboxamide
CID 43908767
(3S)-N-(2-tert-butylsulfanylethyl)-1-[(3-chlorophenyl)methylsulfonyl]piperidine-3-carboxamide
CID 92641778
tert-butyl N-[[1-(4-aminophenyl)sulfonylpiperidin-4-yl]methyl]carbamate
CID 23553541
methyl 1-[(3-chlorophenyl)methylsulfonyl]piperidine-3-carboxylate
CID 91671575
(3,5-dichlorophenyl)methyl 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidine-1-carboxylate
CID 86722673

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[(3-chlorophenyl)methylsulfonyl]piperidin-4-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-[(3-chlorophenyl)methylsulfonyl]piperidin-4-yl]methyl]carbamate (CID 71632534) is tert-butyl N-[[1-[(3-chlorophenyl)methylsulfonyl]piperidin-4-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-[(3-chlorophenyl)methylsulfonyl]piperidin-4-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-[(3-chlorophenyl)methylsulfonyl]piperidin-4-yl]methyl]carbamate is CC(C)(C)OC(=O)NCC1CCN(S(=O)(=O)Cc2cccc(Cl)c2)CC1.
What is the InChIKey of tert-butyl N-[[1-[(3-chlorophenyl)methylsulfonyl]piperidin-4-yl]methyl]carbamate?
The InChIKey is ROOUDXCLAVIYQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN2O4S/c1-18(2,3)25-17(22)20-12-14-7-9-21(10-8-14)26(23,24)13-15-5-4-6-16(19)11-15/h4-6,11,14H,7-10,12-13H2,1-3H3,(H,20,22).
What are the key properties of tert-butyl N-[[1-[(3-chlorophenyl)methylsulfonyl]piperidin-4-yl]methyl]carbamate?
tert-butyl N-[[1-[(3-chlorophenyl)methylsulfonyl]piperidin-4-yl]methyl]carbamate has a molecular weight of 402.94 g/mol, XLogP of 3.41, 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-[(3-chlorophenyl)methylsulfonyl]piperidin-4-yl]methyl]carbamate is sourced from PubChem (CID 71632534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).