N-[3-(5-chloro-3-fluoro-2-pyridinyl)oxetan-3-yl]butane-1-sulfinamide

C12H16ClFN2O2S — CID 138736769

IUPACN-[3-(5-chloro-3-fluoro-2-pyridinyl)oxetan-3-yl]butane-1-sulfinamide
SMILESCCCCS(=O)NC1(c2ncc(Cl)cc2F)COC1
InChIInChI=1S/C12H16ClFN2O2S/c1-2-3-4-19(17)16-12(7-18-8-12)11-10(14)5-9(13)6-15-11/h5-6,16H,2-4,7-8H2,1H3
InChIKeyYVEURRJMUDMAIH-UHFFFAOYSA-N
MW306.79 g/mol
LogP2.15
Rot. Bonds6

About N-[3-(5-chloro-3-fluoro-2-pyridinyl)oxetan-3-yl]butane-1-sulfinamide

N-[3-(5-chloro-3-fluoro-2-pyridinyl)oxetan-3-yl]butane-1-sulfinamide (PubChem CID 138736769) has the molecular formula C12H16ClFN2O2S and a molecular weight of 306.79 g/mol. Its IUPAC name is N-[3-(5-chloro-3-fluoro-2-pyridinyl)oxetan-3-yl]butane-1-sulfinamide.

Molecular Properties

Compound NameN-[3-(5-chloro-3-fluoro-2-pyridinyl)oxetan-3-yl]butane-1-sulfinamide
PubChem CID138736769
Molecular FormulaC12H16ClFN2O2S
Molecular Weight306.79 g/mol
Exact Mass306.06
IUPAC NameN-[3-(5-chloro-3-fluoro-2-pyridinyl)oxetan-3-yl]butane-1-sulfinamide
SMILESCCCCS(=O)NC1(c2ncc(Cl)cc2F)COC1
InChIInChI=1S/C12H16ClFN2O2S/c1-2-3-4-19(17)16-12(7-18-8-12)11-10(14)5-9(13)6-15-11/h5-6,16H,2-4,7-8H2,1H3
InChIKeyYVEURRJMUDMAIH-UHFFFAOYSA-N
XLogP2.15
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.79
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3-(5-chloro-3-fluoro-2-pyridinyl)oxetan-3-yl]butane-1-sulfinamide?
The IUPAC name of N-[3-(5-chloro-3-fluoro-2-pyridinyl)oxetan-3-yl]butane-1-sulfinamide (CID 138736769) is N-[3-(5-chloro-3-fluoro-2-pyridinyl)oxetan-3-yl]butane-1-sulfinamide.
What is the SMILES notation for N-[3-(5-chloro-3-fluoro-2-pyridinyl)oxetan-3-yl]butane-1-sulfinamide?
The canonical SMILES for N-[3-(5-chloro-3-fluoro-2-pyridinyl)oxetan-3-yl]butane-1-sulfinamide is CCCCS(=O)NC1(c2ncc(Cl)cc2F)COC1.
What is the InChIKey of N-[3-(5-chloro-3-fluoro-2-pyridinyl)oxetan-3-yl]butane-1-sulfinamide?
The InChIKey is YVEURRJMUDMAIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClFN2O2S/c1-2-3-4-19(17)16-12(7-18-8-12)11-10(14)5-9(13)6-15-11/h5-6,16H,2-4,7-8H2,1H3.
What are the key properties of N-[3-(5-chloro-3-fluoro-2-pyridinyl)oxetan-3-yl]butane-1-sulfinamide?
N-[3-(5-chloro-3-fluoro-2-pyridinyl)oxetan-3-yl]butane-1-sulfinamide has a molecular weight of 306.79 g/mol, XLogP of 2.15, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5-chloro-3-fluoro-2-pyridinyl)oxetan-3-yl]butane-1-sulfinamide is sourced from PubChem (CID 138736769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).