tert-butyl N-[1-[5-bromo-3-(methanesulfonamido)-2-pyridinyl]azetidin-3-yl]-N-methylcarbamate

C15H23BrN4O4S — CID 146211819

IUPACtert-butyl N-[1-[5-bromo-3-(methanesulfonamido)-2-pyridinyl]azetidin-3-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1CN(c2ncc(Br)cc2NS(C)(=O)=O)C1
InChIInChI=1S/C15H23BrN4O4S/c1-15(2,3)24-14(21)19(4)11-8-20(9-11)13-12(18-25(5,22)23)6-10(16)7-17-13/h6-7,11,18H,8-9H2,1-5H3
InChIKeyIRYMQQSDTJYGFR-UHFFFAOYSA-N
MW435.34 g/mol
LogP2.27
Rot. Bonds4

About tert-butyl N-[1-[5-bromo-3-(methanesulfonamido)-2-pyridinyl]azetidin-3-yl]-N-methylcarbamate

tert-butyl N-[1-[5-bromo-3-(methanesulfonamido)-2-pyridinyl]azetidin-3-yl]-N-methylcarbamate (PubChem CID 146211819) has the molecular formula C15H23BrN4O4S and a molecular weight of 435.34 g/mol. Its IUPAC name is tert-butyl N-[1-[5-bromo-3-(methanesulfonamido)-2-pyridinyl]azetidin-3-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[5-bromo-3-(methanesulfonamido)-2-pyridinyl]azetidin-3-yl]-N-methylcarbamate
PubChem CID146211819
Molecular FormulaC15H23BrN4O4S
Molecular Weight435.34 g/mol
Exact Mass434.06
IUPAC Nametert-butyl N-[1-[5-bromo-3-(methanesulfonamido)-2-pyridinyl]azetidin-3-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1CN(c2ncc(Br)cc2NS(C)(=O)=O)C1
InChIInChI=1S/C15H23BrN4O4S/c1-15(2,3)24-14(21)19(4)11-8-20(9-11)13-12(18-25(5,22)23)6-10(16)7-17-13/h6-7,11,18H,8-9H2,1-5H3
InChIKeyIRYMQQSDTJYGFR-UHFFFAOYSA-N
XLogP2.27
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.34
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[5-bromo-3-(methanesulfonamido)-2-pyridinyl]azetidin-3-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[1-[5-bromo-3-(methanesulfonamido)-2-pyridinyl]azetidin-3-yl]-N-methylcarbamate (CID 146211819) is tert-butyl N-[1-[5-bromo-3-(methanesulfonamido)-2-pyridinyl]azetidin-3-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[1-[5-bromo-3-(methanesulfonamido)-2-pyridinyl]azetidin-3-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[1-[5-bromo-3-(methanesulfonamido)-2-pyridinyl]azetidin-3-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)C1CN(c2ncc(Br)cc2NS(C)(=O)=O)C1.
What is the InChIKey of tert-butyl N-[1-[5-bromo-3-(methanesulfonamido)-2-pyridinyl]azetidin-3-yl]-N-methylcarbamate?
The InChIKey is IRYMQQSDTJYGFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN4O4S/c1-15(2,3)24-14(21)19(4)11-8-20(9-11)13-12(18-25(5,22)23)6-10(16)7-17-13/h6-7,11,18H,8-9H2,1-5H3.
What are the key properties of tert-butyl N-[1-[5-bromo-3-(methanesulfonamido)-2-pyridinyl]azetidin-3-yl]-N-methylcarbamate?
tert-butyl N-[1-[5-bromo-3-(methanesulfonamido)-2-pyridinyl]azetidin-3-yl]-N-methylcarbamate has a molecular weight of 435.34 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[5-bromo-3-(methanesulfonamido)-2-pyridinyl]azetidin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 146211819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).