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

C₁₂H₁₆BrClN₂O₂S — CID 138736514

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

N-[3-(3-bromo-5-chloro-2-pyridinyl)oxetan-3-yl]butane-1-sulfinamide (PubChem CID 138736514) has the molecular formula C₁₂H₁₆BrClN₂O₂S and a molecular weight of 367.70 g/mol. Its IUPAC name is N-[3-(3-bromo-5-chloro-2-pyridinyl)oxetan-3-yl]butane-1-sulfinamide.

Molecular Properties

• Compound Name: N-[3-(3-bromo-5-chloro-2-pyridinyl)oxetan-3-yl]butane-1-sulfinamide
• PubChem CID: 138736514
• Molecular Formula: C₁₂H₁₆BrClN₂O₂S
• Molecular Weight: 367.70 g/mol
• Exact Mass: 365.98
• IUPAC Name: N-[3-(3-bromo-5-chloro-2-pyridinyl)oxetan-3-yl]butane-1-sulfinamide
• SMILES: CCCCS(=O)NC1(c2ncc(Cl)cc2Br)COC1
• InChI: InChI=1S/C12H16BrClN2O2S/c1-2-3-4-19(17)16-12(7-18-8-12)11-10(13)5-9(14)6-15-11/h5-6,16H,2-4,7-8H2,1H3
• InChIKey: XMVCHMCBFADVNT-UHFFFAOYSA-N
• XLogP: 2.78
• TPSA: 51.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	367.70
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-bromo-5-chloro-2-pyridinyl)oxetan-3-yl]butane-1-sulfinamide?

The IUPAC name of N-[3-(3-bromo-5-chloro-2-pyridinyl)oxetan-3-yl]butane-1-sulfinamide (CID 138736514) is N-[3-(3-bromo-5-chloro-2-pyridinyl)oxetan-3-yl]butane-1-sulfinamide.

What is the SMILES notation for N-[3-(3-bromo-5-chloro-2-pyridinyl)oxetan-3-yl]butane-1-sulfinamide?

The canonical SMILES for N-[3-(3-bromo-5-chloro-2-pyridinyl)oxetan-3-yl]butane-1-sulfinamide is CCCCS(=O)NC1(c2ncc(Cl)cc2Br)COC1.

What is the InChIKey of N-[3-(3-bromo-5-chloro-2-pyridinyl)oxetan-3-yl]butane-1-sulfinamide?

The InChIKey is XMVCHMCBFADVNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrClN2O2S/c1-2-3-4-19(17)16-12(7-18-8-12)11-10(13)5-9(14)6-15-11/h5-6,16H,2-4,7-8H2,1H3.

What are the key properties of N-[3-(3-bromo-5-chloro-2-pyridinyl)oxetan-3-yl]butane-1-sulfinamide?

N-[3-(3-bromo-5-chloro-2-pyridinyl)oxetan-3-yl]butane-1-sulfinamide has a molecular weight of 367.70 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3-bromo-5-chloro-2-pyridinyl)oxetan-3-yl]butane-1-sulfinamide is sourced from PubChem (CID 138736514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 138736514 — identifiers, structure, computed properties (public domain)

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