tert-butyl 4-[[(3-chlorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate

C18H27ClN2O4S — CID 71630261

IUPACtert-butyl 4-[[(3-chlorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNS(=O)(=O)Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C18H27ClN2O4S/c1-18(2,3)25-17(22)21-9-7-14(8-10-21)12-20-26(23,24)13-15-5-4-6-16(19)11-15/h4-6,11,14,20H,7-10,12-13H2,1-3H3
InChIKeyJCDGWZGBYXBJLK-UHFFFAOYSA-N
MW402.94 g/mol
LogP3.41
Rot. Bonds5

About tert-butyl 4-[[(3-chlorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate

tert-butyl 4-[[(3-chlorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate (PubChem CID 71630261) has the molecular formula C18H27ClN2O4S and a molecular weight of 402.94 g/mol. Its IUPAC name is tert-butyl 4-[[(3-chlorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[(3-chlorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate
PubChem CID71630261
Molecular FormulaC18H27ClN2O4S
Molecular Weight402.94 g/mol
Exact Mass402.14
IUPAC Nametert-butyl 4-[[(3-chlorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNS(=O)(=O)Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C18H27ClN2O4S/c1-18(2,3)25-17(22)21-9-7-14(8-10-21)12-20-26(23,24)13-15-5-4-6-16(19)11-15/h4-6,11,14,20H,7-10,12-13H2,1-3H3
InChIKeyJCDGWZGBYXBJLK-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 (3R)-3-[(3-chlorophenyl)methylsulfonylamino]piperidine-1-carboxylate
CID 97171783
tert-butyl 4-[(3-chlorophenyl)methylsulfanylamino]piperidine-1-carboxylate
CID 146340530
tert-butyl N-[[1-[(3-chlorophenyl)methylsulfonyl]piperidin-4-yl]methyl]carbamate
CID 71632534
tert-butyl 3-[(3-chlorophenyl)methylsulfonyl-methylamino]piperidine-1-carboxylate
CID 71646987
tert-butyl 4-[2-(3-chlorophenyl)-2-oxoethyl]piperidine-1-carboxylate
CID 68676536
tert-butyl (3S)-3-[[(2,6-dichlorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate
CID 97172360
1-(3-chlorophenyl)-N-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]methanesulfonamide
CID 16888080
tert-butyl 4-[(3-tert-butylphenyl)methyl]piperidine-1-carboxylate
CID 10735287
tert-butyl 4-[[3-(hydroxymethyl)anilino]methyl]piperidine-1-carboxylate
CID 103730152
tert-butyl (2S)-4-[(3-chlorophenyl)methylsulfonyl]-2-methylpiperazine-1-carboxylate
CID 97177065
tert-butyl 4-[N-[(3-chlorophenyl)methyl]-4-fluoroanilino]piperidine-1-carboxylate
CID 10341997
1-(3-chlorophenyl)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]methanesulfonamide
CID 16888338

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(3-chlorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[(3-chlorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate (CID 71630261) is tert-butyl 4-[[(3-chlorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(3-chlorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[(3-chlorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CNS(=O)(=O)Cc2cccc(Cl)c2)CC1.
What is the InChIKey of tert-butyl 4-[[(3-chlorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate?
The InChIKey is JCDGWZGBYXBJLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN2O4S/c1-18(2,3)25-17(22)21-9-7-14(8-10-21)12-20-26(23,24)13-15-5-4-6-16(19)11-15/h4-6,11,14,20H,7-10,12-13H2,1-3H3.
What are the key properties of tert-butyl 4-[[(3-chlorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[(3-chlorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate 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 4-[[(3-chlorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 71630261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).