tert-butyl 3-[(2,4-dichlorophenyl)sulfonylmethyl]piperidine-1-carboxylate

C17H23Cl2NO4S — CID 71302626

IUPACtert-butyl 3-[(2,4-dichlorophenyl)sulfonylmethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(CS(=O)(=O)c2ccc(Cl)cc2Cl)C1
InChIInChI=1S/C17H23Cl2NO4S/c1-17(2,3)24-16(21)20-8-4-5-12(10-20)11-25(22,23)15-7-6-13(18)9-14(15)19/h6-7,9,12H,4-5,8,10-11H2,1-3H3
InChIKeyPLMGYGOOBUEQLG-UHFFFAOYSA-N
MW408.35 g/mol
LogP4.41
Rot. Bonds3

About tert-butyl 3-[(2,4-dichlorophenyl)sulfonylmethyl]piperidine-1-carboxylate

tert-butyl 3-[(2,4-dichlorophenyl)sulfonylmethyl]piperidine-1-carboxylate (PubChem CID 71302626) has the molecular formula C17H23Cl2NO4S and a molecular weight of 408.35 g/mol. Its IUPAC name is tert-butyl 3-[(2,4-dichlorophenyl)sulfonylmethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(2,4-dichlorophenyl)sulfonylmethyl]piperidine-1-carboxylate
PubChem CID71302626
Molecular FormulaC17H23Cl2NO4S
Molecular Weight408.35 g/mol
Exact Mass407.07
IUPAC Nametert-butyl 3-[(2,4-dichlorophenyl)sulfonylmethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(CS(=O)(=O)c2ccc(Cl)cc2Cl)C1
InChIInChI=1S/C17H23Cl2NO4S/c1-17(2,3)24-16(21)20-8-4-5-12(10-20)11-25(22,23)15-7-6-13(18)9-14(15)19/h6-7,9,12H,4-5,8,10-11H2,1-3H3
InChIKeyPLMGYGOOBUEQLG-UHFFFAOYSA-N
XLogP4.41
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.35
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3R)-3-[(4-fluorophenyl)sulfonylmethyl]piperidine-1-carboxylate
CID 159445241
tert-butyl (3S)-3-(pyridin-4-ylsulfonylmethyl)piperidine-1-carboxylate
CID 97172498
tert-butyl (3S)-3-[(3-bromophenyl)sulfonylmethyl]piperidine-1-carboxylate
CID 166001439
tert-butyl (3R)-3-[(3-methylpyrazin-2-yl)sulfonylmethyl]piperidine-1-carboxylate
CID 97176149
tert-butyl 3-[(2,4,5-trichloroanilino)methyl]piperidine-1-carboxylate
CID 113256271
tert-butyl 3-[(2,4-dichlorophenyl)methylamino]piperidine-1-carboxylate
CID 107241465
tert-butyl 3-[(4-chloro-3-fluoroanilino)methyl]piperidine-1-carboxylate
CID 103759201
tert-butyl 3-[(3-chloro-4-methylanilino)methyl]piperidine-1-carboxylate
CID 103759145
tert-butyl (3S)-3-[(6-chloropyridazin-3-yl)sulfonylmethyl]pyrrolidine-1-carboxylate
CID 97171407
tert-butyl 3-ethylazepane-1-carboxylate
CID 118248120
tert-butyl (3S)-3-[[(2,6-dichlorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate
CID 97172360
tert-butyl (3R)-3-(1,3-benzothiazol-2-ylsulfonylmethyl)piperidine-1-carboxylate
CID 97172525

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2,4-dichlorophenyl)sulfonylmethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(2,4-dichlorophenyl)sulfonylmethyl]piperidine-1-carboxylate (CID 71302626) is tert-butyl 3-[(2,4-dichlorophenyl)sulfonylmethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(2,4-dichlorophenyl)sulfonylmethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(2,4-dichlorophenyl)sulfonylmethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(CS(=O)(=O)c2ccc(Cl)cc2Cl)C1.
What is the InChIKey of tert-butyl 3-[(2,4-dichlorophenyl)sulfonylmethyl]piperidine-1-carboxylate?
The InChIKey is PLMGYGOOBUEQLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23Cl2NO4S/c1-17(2,3)24-16(21)20-8-4-5-12(10-20)11-25(22,23)15-7-6-13(18)9-14(15)19/h6-7,9,12H,4-5,8,10-11H2,1-3H3.
What are the key properties of tert-butyl 3-[(2,4-dichlorophenyl)sulfonylmethyl]piperidine-1-carboxylate?
tert-butyl 3-[(2,4-dichlorophenyl)sulfonylmethyl]piperidine-1-carboxylate has a molecular weight of 408.35 g/mol, XLogP of 4.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2,4-dichlorophenyl)sulfonylmethyl]piperidine-1-carboxylate is sourced from PubChem (CID 71302626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).