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

C17H25ClN2O4S — CID 71629901

IUPACtert-butyl 4-[(3-chlorophenyl)methylsulfonylamino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NS(=O)(=O)Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C17H25ClN2O4S/c1-17(2,3)24-16(21)20-9-7-15(8-10-20)19-25(22,23)12-13-5-4-6-14(18)11-13/h4-6,11,15,19H,7-10,12H2,1-3H3
InChIKeyHGSFKDZYQKOTRE-UHFFFAOYSA-N
MW388.92 g/mol
LogP3.16
Rot. Bonds4

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

tert-butyl 4-[(3-chlorophenyl)methylsulfonylamino]piperidine-1-carboxylate (PubChem CID 71629901) has the molecular formula C17H25ClN2O4S and a molecular weight of 388.92 g/mol. Its IUPAC name is tert-butyl 4-[(3-chlorophenyl)methylsulfonylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(3-chlorophenyl)methylsulfonylamino]piperidine-1-carboxylate
PubChem CID71629901
Molecular FormulaC17H25ClN2O4S
Molecular Weight388.92 g/mol
Exact Mass388.12
IUPAC Nametert-butyl 4-[(3-chlorophenyl)methylsulfonylamino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NS(=O)(=O)Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C17H25ClN2O4S/c1-17(2,3)24-16(21)20-9-7-15(8-10-20)19-25(22,23)12-13-5-4-6-14(18)11-13/h4-6,11,15,19H,7-10,12H2,1-3H3
InChIKeyHGSFKDZYQKOTRE-UHFFFAOYSA-N
XLogP3.16
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.92
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 33038124
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CID 40029227
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CID 75424969
CID 75424969
CID 49684924
CID 49684924
CID 25585253
CID 25585253
CID 24953155
CID 24953155
CID 24953156
CID 24953156
CID 60563628
CID 60563628
CID 71629902
CID 71629902
CID 89480977
CID 89480977

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3-chlorophenyl)methylsulfonylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(3-chlorophenyl)methylsulfonylamino]piperidine-1-carboxylate (CID 71629901) is tert-butyl 4-[(3-chlorophenyl)methylsulfonylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(3-chlorophenyl)methylsulfonylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(3-chlorophenyl)methylsulfonylamino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(NS(=O)(=O)Cc2cccc(Cl)c2)CC1.
What is the InChIKey of tert-butyl 4-[(3-chlorophenyl)methylsulfonylamino]piperidine-1-carboxylate?
The InChIKey is HGSFKDZYQKOTRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN2O4S/c1-17(2,3)24-16(21)20-9-7-15(8-10-20)19-25(22,23)12-13-5-4-6-14(18)11-13/h4-6,11,15,19H,7-10,12H2,1-3H3.
What are the key properties of tert-butyl 4-[(3-chlorophenyl)methylsulfonylamino]piperidine-1-carboxylate?
tert-butyl 4-[(3-chlorophenyl)methylsulfonylamino]piperidine-1-carboxylate has a molecular weight of 388.92 g/mol, XLogP of 3.16, 4 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]piperidine-1-carboxylate is sourced from PubChem (CID 71629901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).