tert-butyl 3-[[4-methoxycarbonyl-2-(methylsulfamoyl)phenoxy]methyl]piperidine-1-carboxylate

C20H30N2O7S — CID 176892349

IUPACtert-butyl 3-[[4-methoxycarbonyl-2-(methylsulfamoyl)phenoxy]methyl]piperidine-1-carboxylate
SMILESCNS(=O)(=O)c1cc(C(=O)OC)ccc1OCC1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H30N2O7S/c1-20(2,3)29-19(24)22-10-6-7-14(12-22)13-28-16-9-8-15(18(23)27-5)11-17(16)30(25,26)21-4/h8-9,11,14,21H,6-7,10,12-13H2,1-5H3
InChIKeyDLHOQOOMBXBVIQ-UHFFFAOYSA-N
MW442.53 g/mol
LogP2.41
Rot. Bonds6

About tert-butyl 3-[[4-methoxycarbonyl-2-(methylsulfamoyl)phenoxy]methyl]piperidine-1-carboxylate

tert-butyl 3-[[4-methoxycarbonyl-2-(methylsulfamoyl)phenoxy]methyl]piperidine-1-carboxylate (PubChem CID 176892349) has the molecular formula C20H30N2O7S and a molecular weight of 442.53 g/mol. Its IUPAC name is tert-butyl 3-[[4-methoxycarbonyl-2-(methylsulfamoyl)phenoxy]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[4-methoxycarbonyl-2-(methylsulfamoyl)phenoxy]methyl]piperidine-1-carboxylate
PubChem CID176892349
Molecular FormulaC20H30N2O7S
Molecular Weight442.53 g/mol
Exact Mass442.18
IUPAC Nametert-butyl 3-[[4-methoxycarbonyl-2-(methylsulfamoyl)phenoxy]methyl]piperidine-1-carboxylate
SMILESCNS(=O)(=O)c1cc(C(=O)OC)ccc1OCC1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H30N2O7S/c1-20(2,3)29-19(24)22-10-6-7-14(12-22)13-28-16-9-8-15(18(23)27-5)11-17(16)30(25,26)21-4/h8-9,11,14,21H,6-7,10,12-13H2,1-5H3
InChIKeyDLHOQOOMBXBVIQ-UHFFFAOYSA-N
XLogP2.41
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.53
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-methoxycarbonyl-2-(methylsulfamoyl)phenoxy]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[4-methoxycarbonyl-2-(methylsulfamoyl)phenoxy]methyl]piperidine-1-carboxylate (CID 176892349) is tert-butyl 3-[[4-methoxycarbonyl-2-(methylsulfamoyl)phenoxy]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[4-methoxycarbonyl-2-(methylsulfamoyl)phenoxy]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[4-methoxycarbonyl-2-(methylsulfamoyl)phenoxy]methyl]piperidine-1-carboxylate is CNS(=O)(=O)c1cc(C(=O)OC)ccc1OCC1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[[4-methoxycarbonyl-2-(methylsulfamoyl)phenoxy]methyl]piperidine-1-carboxylate?
The InChIKey is DLHOQOOMBXBVIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O7S/c1-20(2,3)29-19(24)22-10-6-7-14(12-22)13-28-16-9-8-15(18(23)27-5)11-17(16)30(25,26)21-4/h8-9,11,14,21H,6-7,10,12-13H2,1-5H3.
What are the key properties of tert-butyl 3-[[4-methoxycarbonyl-2-(methylsulfamoyl)phenoxy]methyl]piperidine-1-carboxylate?
tert-butyl 3-[[4-methoxycarbonyl-2-(methylsulfamoyl)phenoxy]methyl]piperidine-1-carboxylate has a molecular weight of 442.53 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[4-methoxycarbonyl-2-(methylsulfamoyl)phenoxy]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 176892349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).