(NE,R)-N-[1-(2-chloro-4-pyridinyl)propylidene]-2-methylpropane-2-sulfinamide

C12H17ClN2OS — CID 170702357

IUPAC(NE,R)-N-[1-(2-chloro-4-pyridinyl)propylidene]-2-methylpropane-2-sulfinamide
SMILESCC/C(=N\[S@](=O)C(C)(C)C)c1ccnc(Cl)c1
InChIInChI=1S/C12H17ClN2OS/c1-5-10(15-17(16)12(2,3)4)9-6-7-14-11(13)8-9/h6-8H,5H2,1-4H3/b15-10+/t17-/m1/s1
InChIKeyZMGASQOWAQHZJR-IUYQLWOBSA-N
MW272.80 g/mol
LogP3.40
Rot. Bonds3

About (NE,R)-N-[1-(2-chloro-4-pyridinyl)propylidene]-2-methylpropane-2-sulfinamide

(NE,R)-N-[1-(2-chloro-4-pyridinyl)propylidene]-2-methylpropane-2-sulfinamide (PubChem CID 170702357) has the molecular formula C12H17ClN2OS and a molecular weight of 272.80 g/mol. Its IUPAC name is (NE,R)-N-[1-(2-chloro-4-pyridinyl)propylidene]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(NE,R)-N-[1-(2-chloro-4-pyridinyl)propylidene]-2-methylpropane-2-sulfinamide
PubChem CID170702357
Molecular FormulaC12H17ClN2OS
Molecular Weight272.80 g/mol
Exact Mass272.08
IUPAC Name(NE,R)-N-[1-(2-chloro-4-pyridinyl)propylidene]-2-methylpropane-2-sulfinamide
SMILESCC/C(=N\[S@](=O)C(C)(C)C)c1ccnc(Cl)c1
InChIInChI=1S/C12H17ClN2OS/c1-5-10(15-17(16)12(2,3)4)9-6-7-14-11(13)8-9/h6-8H,5H2,1-4H3/b15-10+/t17-/m1/s1
InChIKeyZMGASQOWAQHZJR-IUYQLWOBSA-N
XLogP3.40
TPSA42.32 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.80
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (NE,R)-N-[1-(2-chloro-4-pyridinyl)propylidene]-2-methylpropane-2-sulfinamide?
The IUPAC name of (NE,R)-N-[1-(2-chloro-4-pyridinyl)propylidene]-2-methylpropane-2-sulfinamide (CID 170702357) is (NE,R)-N-[1-(2-chloro-4-pyridinyl)propylidene]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (NE,R)-N-[1-(2-chloro-4-pyridinyl)propylidene]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (NE,R)-N-[1-(2-chloro-4-pyridinyl)propylidene]-2-methylpropane-2-sulfinamide is CC/C(=N\[S@](=O)C(C)(C)C)c1ccnc(Cl)c1.
What is the InChIKey of (NE,R)-N-[1-(2-chloro-4-pyridinyl)propylidene]-2-methylpropane-2-sulfinamide?
The InChIKey is ZMGASQOWAQHZJR-IUYQLWOBSA-N. The full InChI is InChI=1S/C12H17ClN2OS/c1-5-10(15-17(16)12(2,3)4)9-6-7-14-11(13)8-9/h6-8H,5H2,1-4H3/b15-10+/t17-/m1/s1.
What are the key properties of (NE,R)-N-[1-(2-chloro-4-pyridinyl)propylidene]-2-methylpropane-2-sulfinamide?
(NE,R)-N-[1-(2-chloro-4-pyridinyl)propylidene]-2-methylpropane-2-sulfinamide has a molecular weight of 272.80 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (NE,R)-N-[1-(2-chloro-4-pyridinyl)propylidene]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 170702357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).