N-[1-(5-bromo-4-chloro-3-pyridinyl)-2-methylbut-3-enyl]-2-methylpropane-2-sulfinamide

C14H20BrClN2OS — CID 166099972

IUPACN-[1-(5-bromo-4-chloro-3-pyridinyl)-2-methylbut-3-enyl]-2-methylpropane-2-sulfinamide
SMILESC=CC(C)C(NS(=O)C(C)(C)C)c1cncc(Br)c1Cl
InChIInChI=1S/C14H20BrClN2OS/c1-6-9(2)13(18-20(19)14(3,4)5)10-7-17-8-11(15)12(10)16/h6-9,13,18H,1H2,2-5H3
InChIKeyIEFNNLNRYBWKFG-UHFFFAOYSA-N
MW379.75 g/mol
LogP4.41
Rot. Bonds5

About N-[1-(5-bromo-4-chloro-3-pyridinyl)-2-methylbut-3-enyl]-2-methylpropane-2-sulfinamide

N-[1-(5-bromo-4-chloro-3-pyridinyl)-2-methylbut-3-enyl]-2-methylpropane-2-sulfinamide (PubChem CID 166099972) has the molecular formula C14H20BrClN2OS and a molecular weight of 379.75 g/mol. Its IUPAC name is N-[1-(5-bromo-4-chloro-3-pyridinyl)-2-methylbut-3-enyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[1-(5-bromo-4-chloro-3-pyridinyl)-2-methylbut-3-enyl]-2-methylpropane-2-sulfinamide
PubChem CID166099972
Molecular FormulaC14H20BrClN2OS
Molecular Weight379.75 g/mol
Exact Mass378.02
IUPAC NameN-[1-(5-bromo-4-chloro-3-pyridinyl)-2-methylbut-3-enyl]-2-methylpropane-2-sulfinamide
SMILESC=CC(C)C(NS(=O)C(C)(C)C)c1cncc(Br)c1Cl
InChIInChI=1S/C14H20BrClN2OS/c1-6-9(2)13(18-20(19)14(3,4)5)10-7-17-8-11(15)12(10)16/h6-9,13,18H,1H2,2-5H3
InChIKeyIEFNNLNRYBWKFG-UHFFFAOYSA-N
XLogP4.41
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.75
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[1-(5-bromo-4-chloro-3-pyridinyl)-2-methylbut-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-[1-(5-bromo-4-chloro-3-pyridinyl)-2-methylbut-3-enyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[1-(5-bromo-4-chloro-3-pyridinyl)-2-methylbut-3-enyl]-2-methylpropane-2-sulfinamide (CID 166099972) is N-[1-(5-bromo-4-chloro-3-pyridinyl)-2-methylbut-3-enyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[1-(5-bromo-4-chloro-3-pyridinyl)-2-methylbut-3-enyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[1-(5-bromo-4-chloro-3-pyridinyl)-2-methylbut-3-enyl]-2-methylpropane-2-sulfinamide is C=CC(C)C(NS(=O)C(C)(C)C)c1cncc(Br)c1Cl.
What is the InChIKey of N-[1-(5-bromo-4-chloro-3-pyridinyl)-2-methylbut-3-enyl]-2-methylpropane-2-sulfinamide?
The InChIKey is IEFNNLNRYBWKFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrClN2OS/c1-6-9(2)13(18-20(19)14(3,4)5)10-7-17-8-11(15)12(10)16/h6-9,13,18H,1H2,2-5H3.
What are the key properties of N-[1-(5-bromo-4-chloro-3-pyridinyl)-2-methylbut-3-enyl]-2-methylpropane-2-sulfinamide?
N-[1-(5-bromo-4-chloro-3-pyridinyl)-2-methylbut-3-enyl]-2-methylpropane-2-sulfinamide has a molecular weight of 379.75 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-bromo-4-chloro-3-pyridinyl)-2-methylbut-3-enyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 166099972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).