tert-butyl N-[1-[(2-amino-5-bromo-3-pyridinyl)sulfonyl]azetidin-3-yl]carbamate

C13H19BrN4O4S — CID 66820027

IUPACtert-butyl N-[1-[(2-amino-5-bromo-3-pyridinyl)sulfonyl]azetidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CN(S(=O)(=O)c2cc(Br)cnc2N)C1
InChIInChI=1S/C13H19BrN4O4S/c1-13(2,3)22-12(19)17-9-6-18(7-9)23(20,21)10-4-8(14)5-16-11(10)15/h4-5,9H,6-7H2,1-3H3,(H2,15,16)(H,17,19)
InChIKeyABMHJYPYSIKPOK-UHFFFAOYSA-N
MW407.29 g/mol
LogP1.32
Rot. Bonds3

About tert-butyl N-[1-[(2-amino-5-bromo-3-pyridinyl)sulfonyl]azetidin-3-yl]carbamate

tert-butyl N-[1-[(2-amino-5-bromo-3-pyridinyl)sulfonyl]azetidin-3-yl]carbamate (PubChem CID 66820027) has the molecular formula C13H19BrN4O4S and a molecular weight of 407.29 g/mol. Its IUPAC name is tert-butyl N-[1-[(2-amino-5-bromo-3-pyridinyl)sulfonyl]azetidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(2-amino-5-bromo-3-pyridinyl)sulfonyl]azetidin-3-yl]carbamate
PubChem CID66820027
Molecular FormulaC13H19BrN4O4S
Molecular Weight407.29 g/mol
Exact Mass406.03
IUPAC Nametert-butyl N-[1-[(2-amino-5-bromo-3-pyridinyl)sulfonyl]azetidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CN(S(=O)(=O)c2cc(Br)cnc2N)C1
InChIInChI=1S/C13H19BrN4O4S/c1-13(2,3)22-12(19)17-9-6-18(7-9)23(20,21)10-4-8(14)5-16-11(10)15/h4-5,9H,6-7H2,1-3H3,(H2,15,16)(H,17,19)
InChIKeyABMHJYPYSIKPOK-UHFFFAOYSA-N
XLogP1.32
TPSA114.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.29
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(2-amino-5-bromo-3-pyridinyl)sulfonyl]azetidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[(2-amino-5-bromo-3-pyridinyl)sulfonyl]azetidin-3-yl]carbamate (CID 66820027) is tert-butyl N-[1-[(2-amino-5-bromo-3-pyridinyl)sulfonyl]azetidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(2-amino-5-bromo-3-pyridinyl)sulfonyl]azetidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(2-amino-5-bromo-3-pyridinyl)sulfonyl]azetidin-3-yl]carbamate is CC(C)(C)OC(=O)NC1CN(S(=O)(=O)c2cc(Br)cnc2N)C1.
What is the InChIKey of tert-butyl N-[1-[(2-amino-5-bromo-3-pyridinyl)sulfonyl]azetidin-3-yl]carbamate?
The InChIKey is ABMHJYPYSIKPOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN4O4S/c1-13(2,3)22-12(19)17-9-6-18(7-9)23(20,21)10-4-8(14)5-16-11(10)15/h4-5,9H,6-7H2,1-3H3,(H2,15,16)(H,17,19).
What are the key properties of tert-butyl N-[1-[(2-amino-5-bromo-3-pyridinyl)sulfonyl]azetidin-3-yl]carbamate?
tert-butyl N-[1-[(2-amino-5-bromo-3-pyridinyl)sulfonyl]azetidin-3-yl]carbamate has a molecular weight of 407.29 g/mol, XLogP of 1.32, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(2-amino-5-bromo-3-pyridinyl)sulfonyl]azetidin-3-yl]carbamate is sourced from PubChem (CID 66820027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).