tert-butyl N-butyl-N-[5-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2-pyridinyl]carbamate

C26H37N3O4S — CID 102541014

IUPACtert-butyl N-butyl-N-[5-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2-pyridinyl]carbamate
SMILESCCCCN(C(=O)OC(C)(C)C)c1ccc(C2CCCCN2S(=O)(=O)c2ccc(C)cc2)cn1
InChIInChI=1S/C26H37N3O4S/c1-6-7-17-28(25(30)33-26(3,4)5)24-16-13-21(19-27-24)23-10-8-9-18-29(23)34(31,32)22-14-11-20(2)12-15-22/h11-16,19,23H,6-10,17-18H2,1-5H3
InChIKeyFUEACLLCPBTWHG-UHFFFAOYSA-N
MW487.67 g/mol
LogP5.85
Rot. Bonds7

About tert-butyl N-butyl-N-[5-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2-pyridinyl]carbamate

tert-butyl N-butyl-N-[5-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2-pyridinyl]carbamate (PubChem CID 102541014) has the molecular formula C26H37N3O4S and a molecular weight of 487.67 g/mol. Its IUPAC name is tert-butyl N-butyl-N-[5-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-butyl-N-[5-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2-pyridinyl]carbamate
PubChem CID102541014
Molecular FormulaC26H37N3O4S
Molecular Weight487.67 g/mol
Exact Mass487.25
IUPAC Nametert-butyl N-butyl-N-[5-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2-pyridinyl]carbamate
SMILESCCCCN(C(=O)OC(C)(C)C)c1ccc(C2CCCCN2S(=O)(=O)c2ccc(C)cc2)cn1
InChIInChI=1S/C26H37N3O4S/c1-6-7-17-28(25(30)33-26(3,4)5)24-16-13-21(19-27-24)23-10-8-9-18-29(23)34(31,32)22-14-11-20(2)12-15-22/h11-16,19,23H,6-10,17-18H2,1-5H3
InChIKeyFUEACLLCPBTWHG-UHFFFAOYSA-N
XLogP5.85
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.67
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-butyl-N-[5-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-butyl-N-[5-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2-pyridinyl]carbamate (CID 102541014) is tert-butyl N-butyl-N-[5-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-butyl-N-[5-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-butyl-N-[5-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2-pyridinyl]carbamate is CCCCN(C(=O)OC(C)(C)C)c1ccc(C2CCCCN2S(=O)(=O)c2ccc(C)cc2)cn1.
What is the InChIKey of tert-butyl N-butyl-N-[5-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2-pyridinyl]carbamate?
The InChIKey is FUEACLLCPBTWHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O4S/c1-6-7-17-28(25(30)33-26(3,4)5)24-16-13-21(19-27-24)23-10-8-9-18-29(23)34(31,32)22-14-11-20(2)12-15-22/h11-16,19,23H,6-10,17-18H2,1-5H3.
What are the key properties of tert-butyl N-butyl-N-[5-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2-pyridinyl]carbamate?
tert-butyl N-butyl-N-[5-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2-pyridinyl]carbamate has a molecular weight of 487.67 g/mol, XLogP of 5.85, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-butyl-N-[5-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2-pyridinyl]carbamate is sourced from PubChem (CID 102541014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).