N-[(1S)-1-(4-chloro-3-fluoro-2-pyridinyl)but-3-enyl]-2-methylpropane-2-sulfinamide

C13H18ClFN2OS — CID 90199777

IUPACN-[(1S)-1-(4-chloro-3-fluoro-2-pyridinyl)but-3-enyl]-2-methylpropane-2-sulfinamide
SMILESC=CC[C@H](NS(=O)C(C)(C)C)c1nccc(Cl)c1F
InChIInChI=1S/C13H18ClFN2OS/c1-5-6-10(17-19(18)13(2,3)4)12-11(15)9(14)7-8-16-12/h5,7-8,10,17H,1,6H2,2-4H3/t10-,19?/m0/s1
InChIKeyMUQPSKFTWDHCHM-IHBJSSOOSA-N
MW304.82 g/mol
LogP3.54
Rot. Bonds5

About N-[(1S)-1-(4-chloro-3-fluoro-2-pyridinyl)but-3-enyl]-2-methylpropane-2-sulfinamide

N-[(1S)-1-(4-chloro-3-fluoro-2-pyridinyl)but-3-enyl]-2-methylpropane-2-sulfinamide (PubChem CID 90199777) has the molecular formula C13H18ClFN2OS and a molecular weight of 304.82 g/mol. Its IUPAC name is N-[(1S)-1-(4-chloro-3-fluoro-2-pyridinyl)but-3-enyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-chloro-3-fluoro-2-pyridinyl)but-3-enyl]-2-methylpropane-2-sulfinamide
PubChem CID90199777
Molecular FormulaC13H18ClFN2OS
Molecular Weight304.82 g/mol
Exact Mass304.08
IUPAC NameN-[(1S)-1-(4-chloro-3-fluoro-2-pyridinyl)but-3-enyl]-2-methylpropane-2-sulfinamide
SMILESC=CC[C@H](NS(=O)C(C)(C)C)c1nccc(Cl)c1F
InChIInChI=1S/C13H18ClFN2OS/c1-5-6-10(17-19(18)13(2,3)4)12-11(15)9(14)7-8-16-12/h5,7-8,10,17H,1,6H2,2-4H3/t10-,19?/m0/s1
InChIKeyMUQPSKFTWDHCHM-IHBJSSOOSA-N
XLogP3.54
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.82
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-chloro-3-fluoro-2-pyridinyl)but-3-enyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[(1S)-1-(4-chloro-3-fluoro-2-pyridinyl)but-3-enyl]-2-methylpropane-2-sulfinamide (CID 90199777) is N-[(1S)-1-(4-chloro-3-fluoro-2-pyridinyl)but-3-enyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[(1S)-1-(4-chloro-3-fluoro-2-pyridinyl)but-3-enyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[(1S)-1-(4-chloro-3-fluoro-2-pyridinyl)but-3-enyl]-2-methylpropane-2-sulfinamide is C=CC[C@H](NS(=O)C(C)(C)C)c1nccc(Cl)c1F.
What is the InChIKey of N-[(1S)-1-(4-chloro-3-fluoro-2-pyridinyl)but-3-enyl]-2-methylpropane-2-sulfinamide?
The InChIKey is MUQPSKFTWDHCHM-IHBJSSOOSA-N. The full InChI is InChI=1S/C13H18ClFN2OS/c1-5-6-10(17-19(18)13(2,3)4)12-11(15)9(14)7-8-16-12/h5,7-8,10,17H,1,6H2,2-4H3/t10-,19?/m0/s1.
What are the key properties of N-[(1S)-1-(4-chloro-3-fluoro-2-pyridinyl)but-3-enyl]-2-methylpropane-2-sulfinamide?
N-[(1S)-1-(4-chloro-3-fluoro-2-pyridinyl)but-3-enyl]-2-methylpropane-2-sulfinamide has a molecular weight of 304.82 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-chloro-3-fluoro-2-pyridinyl)but-3-enyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 90199777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).