tert-butyl 4-[5-(4-sulfamoylphenyl)pyrimidin-2-yl]piperidine-1-carboxylate

C20H26N4O4S — CID 141468048

IUPACtert-butyl 4-[5-(4-sulfamoylphenyl)pyrimidin-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ncc(-c3ccc(S(N)(=O)=O)cc3)cn2)CC1
InChIInChI=1S/C20H26N4O4S/c1-20(2,3)28-19(25)24-10-8-15(9-11-24)18-22-12-16(13-23-18)14-4-6-17(7-5-14)29(21,26)27/h4-7,12-13,15H,8-11H2,1-3H3,(H2,21,26,27)
InChIKeyDDGNKDZNLHPEGD-UHFFFAOYSA-N
MW418.52 g/mol
LogP2.91
Rot. Bonds3

About tert-butyl 4-[5-(4-sulfamoylphenyl)pyrimidin-2-yl]piperidine-1-carboxylate

tert-butyl 4-[5-(4-sulfamoylphenyl)pyrimidin-2-yl]piperidine-1-carboxylate (PubChem CID 141468048) has the molecular formula C20H26N4O4S and a molecular weight of 418.52 g/mol. Its IUPAC name is tert-butyl 4-[5-(4-sulfamoylphenyl)pyrimidin-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-(4-sulfamoylphenyl)pyrimidin-2-yl]piperidine-1-carboxylate
PubChem CID141468048
Molecular FormulaC20H26N4O4S
Molecular Weight418.52 g/mol
Exact Mass418.17
IUPAC Nametert-butyl 4-[5-(4-sulfamoylphenyl)pyrimidin-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ncc(-c3ccc(S(N)(=O)=O)cc3)cn2)CC1
InChIInChI=1S/C20H26N4O4S/c1-20(2,3)28-19(25)24-10-8-15(9-11-24)18-22-12-16(13-23-18)14-4-6-17(7-5-14)29(21,26)27/h4-7,12-13,15H,8-11H2,1-3H3,(H2,21,26,27)
InChIKeyDDGNKDZNLHPEGD-UHFFFAOYSA-N
XLogP2.91
TPSA115.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-(4-sulfamoylphenyl)pyrimidin-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-(4-sulfamoylphenyl)pyrimidin-2-yl]piperidine-1-carboxylate (CID 141468048) is tert-butyl 4-[5-(4-sulfamoylphenyl)pyrimidin-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-(4-sulfamoylphenyl)pyrimidin-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-(4-sulfamoylphenyl)pyrimidin-2-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ncc(-c3ccc(S(N)(=O)=O)cc3)cn2)CC1.
What is the InChIKey of tert-butyl 4-[5-(4-sulfamoylphenyl)pyrimidin-2-yl]piperidine-1-carboxylate?
The InChIKey is DDGNKDZNLHPEGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O4S/c1-20(2,3)28-19(25)24-10-8-15(9-11-24)18-22-12-16(13-23-18)14-4-6-17(7-5-14)29(21,26)27/h4-7,12-13,15H,8-11H2,1-3H3,(H2,21,26,27).
What are the key properties of tert-butyl 4-[5-(4-sulfamoylphenyl)pyrimidin-2-yl]piperidine-1-carboxylate?
tert-butyl 4-[5-(4-sulfamoylphenyl)pyrimidin-2-yl]piperidine-1-carboxylate has a molecular weight of 418.52 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-(4-sulfamoylphenyl)pyrimidin-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 141468048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).