N-[3-[(6-chloro-3-pyridinyl)methyl]oxetan-3-yl]-2-methylpropane-2-sulfinamide

C13H19ClN2O2S — CID 156891377

IUPACN-[3-[(6-chloro-3-pyridinyl)methyl]oxetan-3-yl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)NC1(Cc2ccc(Cl)nc2)COC1
InChIInChI=1S/C13H19ClN2O2S/c1-12(2,3)19(17)16-13(8-18-9-13)6-10-4-5-11(14)15-7-10/h4-5,7,16H,6,8-9H2,1-3H3
InChIKeyBRDSPXILOQARIT-UHFFFAOYSA-N
MW302.83 g/mol
LogP2.10
Rot. Bonds4

About N-[3-[(6-chloro-3-pyridinyl)methyl]oxetan-3-yl]-2-methylpropane-2-sulfinamide

N-[3-[(6-chloro-3-pyridinyl)methyl]oxetan-3-yl]-2-methylpropane-2-sulfinamide (PubChem CID 156891377) has the molecular formula C13H19ClN2O2S and a molecular weight of 302.83 g/mol. Its IUPAC name is N-[3-[(6-chloro-3-pyridinyl)methyl]oxetan-3-yl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[3-[(6-chloro-3-pyridinyl)methyl]oxetan-3-yl]-2-methylpropane-2-sulfinamide
PubChem CID156891377
Molecular FormulaC13H19ClN2O2S
Molecular Weight302.83 g/mol
Exact Mass302.09
IUPAC NameN-[3-[(6-chloro-3-pyridinyl)methyl]oxetan-3-yl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)NC1(Cc2ccc(Cl)nc2)COC1
InChIInChI=1S/C13H19ClN2O2S/c1-12(2,3)19(17)16-13(8-18-9-13)6-10-4-5-11(14)15-7-10/h4-5,7,16H,6,8-9H2,1-3H3
InChIKeyBRDSPXILOQARIT-UHFFFAOYSA-N
XLogP2.10
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.83
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(6-chloro-3-pyridinyl)methyl]oxetan-3-yl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[3-[(6-chloro-3-pyridinyl)methyl]oxetan-3-yl]-2-methylpropane-2-sulfinamide (CID 156891377) is N-[3-[(6-chloro-3-pyridinyl)methyl]oxetan-3-yl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[3-[(6-chloro-3-pyridinyl)methyl]oxetan-3-yl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[3-[(6-chloro-3-pyridinyl)methyl]oxetan-3-yl]-2-methylpropane-2-sulfinamide is CC(C)(C)S(=O)NC1(Cc2ccc(Cl)nc2)COC1.
What is the InChIKey of N-[3-[(6-chloro-3-pyridinyl)methyl]oxetan-3-yl]-2-methylpropane-2-sulfinamide?
The InChIKey is BRDSPXILOQARIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O2S/c1-12(2,3)19(17)16-13(8-18-9-13)6-10-4-5-11(14)15-7-10/h4-5,7,16H,6,8-9H2,1-3H3.
What are the key properties of N-[3-[(6-chloro-3-pyridinyl)methyl]oxetan-3-yl]-2-methylpropane-2-sulfinamide?
N-[3-[(6-chloro-3-pyridinyl)methyl]oxetan-3-yl]-2-methylpropane-2-sulfinamide has a molecular weight of 302.83 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(6-chloro-3-pyridinyl)methyl]oxetan-3-yl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 156891377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).