N-[1-(3,5-dibromo-2-pyridinyl)-5-methyl-3-(2-methylprop-2-enyl)hex-4-enylidene]-2-methylpropane-2-sulfinamide

C20H28Br2N2OS — CID 123654689

IUPACN-[1-(3,5-dibromo-2-pyridinyl)-5-methyl-3-(2-methylprop-2-enyl)hex-4-enylidene]-2-methylpropane-2-sulfinamide
SMILESC=C(C)CC(C=C(C)C)CC(=NS(=O)C(C)(C)C)c1ncc(Br)cc1Br
InChIInChI=1S/C20H28Br2N2OS/c1-13(2)8-15(9-14(3)4)10-18(24-26(25)20(5,6)7)19-17(22)11-16(21)12-23-19/h9,11-12,15H,1,8,10H2,2-7H3
InChIKeyBUNFGNCLBDLKNX-UHFFFAOYSA-N
MW504.33 g/mol
LogP6.80
Rot. Bonds7

About N-[1-(3,5-dibromo-2-pyridinyl)-5-methyl-3-(2-methylprop-2-enyl)hex-4-enylidene]-2-methylpropane-2-sulfinamide

N-[1-(3,5-dibromo-2-pyridinyl)-5-methyl-3-(2-methylprop-2-enyl)hex-4-enylidene]-2-methylpropane-2-sulfinamide (PubChem CID 123654689) has the molecular formula C20H28Br2N2OS and a molecular weight of 504.33 g/mol. Its IUPAC name is N-[1-(3,5-dibromo-2-pyridinyl)-5-methyl-3-(2-methylprop-2-enyl)hex-4-enylidene]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[1-(3,5-dibromo-2-pyridinyl)-5-methyl-3-(2-methylprop-2-enyl)hex-4-enylidene]-2-methylpropane-2-sulfinamide
PubChem CID123654689
Molecular FormulaC20H28Br2N2OS
Molecular Weight504.33 g/mol
Exact Mass502.03
IUPAC NameN-[1-(3,5-dibromo-2-pyridinyl)-5-methyl-3-(2-methylprop-2-enyl)hex-4-enylidene]-2-methylpropane-2-sulfinamide
SMILESC=C(C)CC(C=C(C)C)CC(=NS(=O)C(C)(C)C)c1ncc(Br)cc1Br
InChIInChI=1S/C20H28Br2N2OS/c1-13(2)8-15(9-14(3)4)10-18(24-26(25)20(5,6)7)19-17(22)11-16(21)12-23-19/h9,11-12,15H,1,8,10H2,2-7H3
InChIKeyBUNFGNCLBDLKNX-UHFFFAOYSA-N
XLogP6.80
TPSA42.32 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.33
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3,5-dibromo-2-pyridinyl)-5-methyl-3-(2-methylprop-2-enyl)hex-4-enylidene]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[1-(3,5-dibromo-2-pyridinyl)-5-methyl-3-(2-methylprop-2-enyl)hex-4-enylidene]-2-methylpropane-2-sulfinamide (CID 123654689) is N-[1-(3,5-dibromo-2-pyridinyl)-5-methyl-3-(2-methylprop-2-enyl)hex-4-enylidene]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[1-(3,5-dibromo-2-pyridinyl)-5-methyl-3-(2-methylprop-2-enyl)hex-4-enylidene]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[1-(3,5-dibromo-2-pyridinyl)-5-methyl-3-(2-methylprop-2-enyl)hex-4-enylidene]-2-methylpropane-2-sulfinamide is C=C(C)CC(C=C(C)C)CC(=NS(=O)C(C)(C)C)c1ncc(Br)cc1Br.
What is the InChIKey of N-[1-(3,5-dibromo-2-pyridinyl)-5-methyl-3-(2-methylprop-2-enyl)hex-4-enylidene]-2-methylpropane-2-sulfinamide?
The InChIKey is BUNFGNCLBDLKNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28Br2N2OS/c1-13(2)8-15(9-14(3)4)10-18(24-26(25)20(5,6)7)19-17(22)11-16(21)12-23-19/h9,11-12,15H,1,8,10H2,2-7H3.
What are the key properties of N-[1-(3,5-dibromo-2-pyridinyl)-5-methyl-3-(2-methylprop-2-enyl)hex-4-enylidene]-2-methylpropane-2-sulfinamide?
N-[1-(3,5-dibromo-2-pyridinyl)-5-methyl-3-(2-methylprop-2-enyl)hex-4-enylidene]-2-methylpropane-2-sulfinamide has a molecular weight of 504.33 g/mol, XLogP of 6.80, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,5-dibromo-2-pyridinyl)-5-methyl-3-(2-methylprop-2-enyl)hex-4-enylidene]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 123654689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).