N-[(1S)-1-(5-chloro-3-pyridinyl)but-3-enyl]-2-methylpropane-2-sulfinamide

C13H19ClN2OS — CID 118277373

IUPACN-[(1S)-1-(5-chloro-3-pyridinyl)but-3-enyl]-2-methylpropane-2-sulfinamide
SMILESC=CC[C@H](NS(=O)C(C)(C)C)c1cncc(Cl)c1
InChIInChI=1S/C13H19ClN2OS/c1-5-6-12(16-18(17)13(2,3)4)10-7-11(14)9-15-8-10/h5,7-9,12,16H,1,6H2,2-4H3/t12-,18?/m0/s1
InChIKeyPGULKMYLSMAKTF-RSXQAXDFSA-N
MW286.83 g/mol
LogP3.40
Rot. Bonds5

About N-[(1S)-1-(5-chloro-3-pyridinyl)but-3-enyl]-2-methylpropane-2-sulfinamide

N-[(1S)-1-(5-chloro-3-pyridinyl)but-3-enyl]-2-methylpropane-2-sulfinamide (PubChem CID 118277373) has the molecular formula C13H19ClN2OS and a molecular weight of 286.83 g/mol. Its IUPAC name is N-[(1S)-1-(5-chloro-3-pyridinyl)but-3-enyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[(1S)-1-(5-chloro-3-pyridinyl)but-3-enyl]-2-methylpropane-2-sulfinamide
PubChem CID118277373
Molecular FormulaC13H19ClN2OS
Molecular Weight286.83 g/mol
Exact Mass286.09
IUPAC NameN-[(1S)-1-(5-chloro-3-pyridinyl)but-3-enyl]-2-methylpropane-2-sulfinamide
SMILESC=CC[C@H](NS(=O)C(C)(C)C)c1cncc(Cl)c1
InChIInChI=1S/C13H19ClN2OS/c1-5-6-12(16-18(17)13(2,3)4)10-7-11(14)9-15-8-10/h5,7-9,12,16H,1,6H2,2-4H3/t12-,18?/m0/s1
InChIKeyPGULKMYLSMAKTF-RSXQAXDFSA-N
XLogP3.40
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.83
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-[(1S)-1-(5-chloro-3-pyridinyl)but-3-enyl]-2-methylpropane-2-sulfinamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(5-chloro-3-pyridinyl)but-3-enyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[(1S)-1-(5-chloro-3-pyridinyl)but-3-enyl]-2-methylpropane-2-sulfinamide (CID 118277373) is N-[(1S)-1-(5-chloro-3-pyridinyl)but-3-enyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[(1S)-1-(5-chloro-3-pyridinyl)but-3-enyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[(1S)-1-(5-chloro-3-pyridinyl)but-3-enyl]-2-methylpropane-2-sulfinamide is C=CC[C@H](NS(=O)C(C)(C)C)c1cncc(Cl)c1.
What is the InChIKey of N-[(1S)-1-(5-chloro-3-pyridinyl)but-3-enyl]-2-methylpropane-2-sulfinamide?
The InChIKey is PGULKMYLSMAKTF-RSXQAXDFSA-N. The full InChI is InChI=1S/C13H19ClN2OS/c1-5-6-12(16-18(17)13(2,3)4)10-7-11(14)9-15-8-10/h5,7-9,12,16H,1,6H2,2-4H3/t12-,18?/m0/s1.
What are the key properties of N-[(1S)-1-(5-chloro-3-pyridinyl)but-3-enyl]-2-methylpropane-2-sulfinamide?
N-[(1S)-1-(5-chloro-3-pyridinyl)but-3-enyl]-2-methylpropane-2-sulfinamide has a molecular weight of 286.83 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(5-chloro-3-pyridinyl)but-3-enyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 118277373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).