(2R)-N-[1-(6-chloro-3-fluoro-2-pyridinyl)ethylidene]butane-2-sulfinamide

C11H14ClFN2OS — CID 172789317

IUPAC(2R)-N-[1-(6-chloro-3-fluoro-2-pyridinyl)ethylidene]butane-2-sulfinamide
SMILESCC[C@@H](C)S(=O)N=C(C)c1nc(Cl)ccc1F
InChIInChI=1S/C11H14ClFN2OS/c1-4-7(2)17(16)15-8(3)11-9(13)5-6-10(12)14-11/h5-7H,4H2,1-3H3/t7-,17?/m1/s1
InChIKeyPINGHJANFPIGCJ-UFEDUZHUSA-N
MW276.76 g/mol
LogP3.15
Rot. Bonds4

About (2R)-N-[1-(6-chloro-3-fluoro-2-pyridinyl)ethylidene]butane-2-sulfinamide

(2R)-N-[1-(6-chloro-3-fluoro-2-pyridinyl)ethylidene]butane-2-sulfinamide (PubChem CID 172789317) has the molecular formula C11H14ClFN2OS and a molecular weight of 276.76 g/mol. Its IUPAC name is (2R)-N-[1-(6-chloro-3-fluoro-2-pyridinyl)ethylidene]butane-2-sulfinamide.

Molecular Properties

Compound Name(2R)-N-[1-(6-chloro-3-fluoro-2-pyridinyl)ethylidene]butane-2-sulfinamide
PubChem CID172789317
Molecular FormulaC11H14ClFN2OS
Molecular Weight276.76 g/mol
Exact Mass276.05
IUPAC Name(2R)-N-[1-(6-chloro-3-fluoro-2-pyridinyl)ethylidene]butane-2-sulfinamide
SMILESCC[C@@H](C)S(=O)N=C(C)c1nc(Cl)ccc1F
InChIInChI=1S/C11H14ClFN2OS/c1-4-7(2)17(16)15-8(3)11-9(13)5-6-10(12)14-11/h5-7H,4H2,1-3H3/t7-,17?/m1/s1
InChIKeyPINGHJANFPIGCJ-UFEDUZHUSA-N
XLogP3.15
TPSA42.32 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.76
LogP ≤ 53.15
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 (2R)-N-[1-(6-chloro-3-fluoro-2-pyridinyl)ethylidene]butane-2-sulfinamide?
The IUPAC name of (2R)-N-[1-(6-chloro-3-fluoro-2-pyridinyl)ethylidene]butane-2-sulfinamide (CID 172789317) is (2R)-N-[1-(6-chloro-3-fluoro-2-pyridinyl)ethylidene]butane-2-sulfinamide.
What is the SMILES notation for (2R)-N-[1-(6-chloro-3-fluoro-2-pyridinyl)ethylidene]butane-2-sulfinamide?
The canonical SMILES for (2R)-N-[1-(6-chloro-3-fluoro-2-pyridinyl)ethylidene]butane-2-sulfinamide is CC[C@@H](C)S(=O)N=C(C)c1nc(Cl)ccc1F.
What is the InChIKey of (2R)-N-[1-(6-chloro-3-fluoro-2-pyridinyl)ethylidene]butane-2-sulfinamide?
The InChIKey is PINGHJANFPIGCJ-UFEDUZHUSA-N. The full InChI is InChI=1S/C11H14ClFN2OS/c1-4-7(2)17(16)15-8(3)11-9(13)5-6-10(12)14-11/h5-7H,4H2,1-3H3/t7-,17?/m1/s1.
What are the key properties of (2R)-N-[1-(6-chloro-3-fluoro-2-pyridinyl)ethylidene]butane-2-sulfinamide?
(2R)-N-[1-(6-chloro-3-fluoro-2-pyridinyl)ethylidene]butane-2-sulfinamide has a molecular weight of 276.76 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[1-(6-chloro-3-fluoro-2-pyridinyl)ethylidene]butane-2-sulfinamide is sourced from PubChem (CID 172789317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).