tert-butyl 3-[(3-bromo-2-pyridinyl)sulfonyl]piperidine-1-carboxylate

C15H21BrN2O4S — CID 118598493

IUPACtert-butyl 3-[(3-bromo-2-pyridinyl)sulfonyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(S(=O)(=O)c2ncccc2Br)C1
InChIInChI=1S/C15H21BrN2O4S/c1-15(2,3)22-14(19)18-9-5-6-11(10-18)23(20,21)13-12(16)7-4-8-17-13/h4,7-8,11H,5-6,9-10H2,1-3H3
InChIKeyHOBDWWNRRBJERS-UHFFFAOYSA-N
MW405.31 g/mol
LogP3.02
Rot. Bonds2

About tert-butyl 3-[(3-bromo-2-pyridinyl)sulfonyl]piperidine-1-carboxylate

tert-butyl 3-[(3-bromo-2-pyridinyl)sulfonyl]piperidine-1-carboxylate (PubChem CID 118598493) has the molecular formula C15H21BrN2O4S and a molecular weight of 405.31 g/mol. Its IUPAC name is tert-butyl 3-[(3-bromo-2-pyridinyl)sulfonyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(3-bromo-2-pyridinyl)sulfonyl]piperidine-1-carboxylate
PubChem CID118598493
Molecular FormulaC15H21BrN2O4S
Molecular Weight405.31 g/mol
Exact Mass404.04
IUPAC Nametert-butyl 3-[(3-bromo-2-pyridinyl)sulfonyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(S(=O)(=O)c2ncccc2Br)C1
InChIInChI=1S/C15H21BrN2O4S/c1-15(2,3)22-14(19)18-9-5-6-11(10-18)23(20,21)13-12(16)7-4-8-17-13/h4,7-8,11H,5-6,9-10H2,1-3H3
InChIKeyHOBDWWNRRBJERS-UHFFFAOYSA-N
XLogP3.02
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.31
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(3-bromo-2-pyridinyl)sulfonyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(3-bromo-2-pyridinyl)sulfonyl]piperidine-1-carboxylate (CID 118598493) is tert-butyl 3-[(3-bromo-2-pyridinyl)sulfonyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(3-bromo-2-pyridinyl)sulfonyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(3-bromo-2-pyridinyl)sulfonyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(S(=O)(=O)c2ncccc2Br)C1.
What is the InChIKey of tert-butyl 3-[(3-bromo-2-pyridinyl)sulfonyl]piperidine-1-carboxylate?
The InChIKey is HOBDWWNRRBJERS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O4S/c1-15(2,3)22-14(19)18-9-5-6-11(10-18)23(20,21)13-12(16)7-4-8-17-13/h4,7-8,11H,5-6,9-10H2,1-3H3.
What are the key properties of tert-butyl 3-[(3-bromo-2-pyridinyl)sulfonyl]piperidine-1-carboxylate?
tert-butyl 3-[(3-bromo-2-pyridinyl)sulfonyl]piperidine-1-carboxylate has a molecular weight of 405.31 g/mol, XLogP of 3.02, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(3-bromo-2-pyridinyl)sulfonyl]piperidine-1-carboxylate is sourced from PubChem (CID 118598493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).