N-[3-(4-bromo-2-pyridinyl)oxetan-3-yl]-2-methylpropane-2-sulfinamide

C12H17BrN2O2S — CID 164878182

IUPACN-[3-(4-bromo-2-pyridinyl)oxetan-3-yl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)NC1(c2cc(Br)ccn2)COC1
InChIInChI=1S/C12H17BrN2O2S/c1-11(2,3)18(16)15-12(7-17-8-12)10-6-9(13)4-5-14-10/h4-6,15H,7-8H2,1-3H3
InChIKeyDJQNASAULFMBFM-UHFFFAOYSA-N
MW333.25 g/mol
LogP2.12
Rot. Bonds3

About N-[3-(4-bromo-2-pyridinyl)oxetan-3-yl]-2-methylpropane-2-sulfinamide

N-[3-(4-bromo-2-pyridinyl)oxetan-3-yl]-2-methylpropane-2-sulfinamide (PubChem CID 164878182) has the molecular formula C12H17BrN2O2S and a molecular weight of 333.25 g/mol. Its IUPAC name is N-[3-(4-bromo-2-pyridinyl)oxetan-3-yl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[3-(4-bromo-2-pyridinyl)oxetan-3-yl]-2-methylpropane-2-sulfinamide
PubChem CID164878182
Molecular FormulaC12H17BrN2O2S
Molecular Weight333.25 g/mol
Exact Mass332.02
IUPAC NameN-[3-(4-bromo-2-pyridinyl)oxetan-3-yl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)NC1(c2cc(Br)ccn2)COC1
InChIInChI=1S/C12H17BrN2O2S/c1-11(2,3)18(16)15-12(7-17-8-12)10-6-9(13)4-5-14-10/h4-6,15H,7-8H2,1-3H3
InChIKeyDJQNASAULFMBFM-UHFFFAOYSA-N
XLogP2.12
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.25
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-bromo-2-pyridinyl)oxetan-3-yl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[3-(4-bromo-2-pyridinyl)oxetan-3-yl]-2-methylpropane-2-sulfinamide (CID 164878182) is N-[3-(4-bromo-2-pyridinyl)oxetan-3-yl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[3-(4-bromo-2-pyridinyl)oxetan-3-yl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[3-(4-bromo-2-pyridinyl)oxetan-3-yl]-2-methylpropane-2-sulfinamide is CC(C)(C)S(=O)NC1(c2cc(Br)ccn2)COC1.
What is the InChIKey of N-[3-(4-bromo-2-pyridinyl)oxetan-3-yl]-2-methylpropane-2-sulfinamide?
The InChIKey is DJQNASAULFMBFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O2S/c1-11(2,3)18(16)15-12(7-17-8-12)10-6-9(13)4-5-14-10/h4-6,15H,7-8H2,1-3H3.
What are the key properties of N-[3-(4-bromo-2-pyridinyl)oxetan-3-yl]-2-methylpropane-2-sulfinamide?
N-[3-(4-bromo-2-pyridinyl)oxetan-3-yl]-2-methylpropane-2-sulfinamide has a molecular weight of 333.25 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-bromo-2-pyridinyl)oxetan-3-yl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 164878182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).