N-[(1S)-1-(6-bromopyrazin-2-yl)butyl]-2-methylpropane-2-sulfinamide

C12H20BrN3OS — CID 118663691

IUPACN-[(1S)-1-(6-bromopyrazin-2-yl)butyl]-2-methylpropane-2-sulfinamide
SMILESCCC[C@H](NS(=O)C(C)(C)C)c1cncc(Br)n1
InChIInChI=1S/C12H20BrN3OS/c1-5-6-9(16-18(17)12(2,3)4)10-7-14-8-11(13)15-10/h7-9,16H,5-6H2,1-4H3/t9-,18?/m0/s1
InChIKeyJKRAMOASCFYDJO-JUGYALQGSA-N
MW334.28 g/mol
LogP3.13
Rot. Bonds5

About N-[(1S)-1-(6-bromopyrazin-2-yl)butyl]-2-methylpropane-2-sulfinamide

N-[(1S)-1-(6-bromopyrazin-2-yl)butyl]-2-methylpropane-2-sulfinamide (PubChem CID 118663691) has the molecular formula C12H20BrN3OS and a molecular weight of 334.28 g/mol. Its IUPAC name is N-[(1S)-1-(6-bromopyrazin-2-yl)butyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[(1S)-1-(6-bromopyrazin-2-yl)butyl]-2-methylpropane-2-sulfinamide
PubChem CID118663691
Molecular FormulaC12H20BrN3OS
Molecular Weight334.28 g/mol
Exact Mass333.05
IUPAC NameN-[(1S)-1-(6-bromopyrazin-2-yl)butyl]-2-methylpropane-2-sulfinamide
SMILESCCC[C@H](NS(=O)C(C)(C)C)c1cncc(Br)n1
InChIInChI=1S/C12H20BrN3OS/c1-5-6-9(16-18(17)12(2,3)4)10-7-14-8-11(13)15-10/h7-9,16H,5-6H2,1-4H3/t9-,18?/m0/s1
InChIKeyJKRAMOASCFYDJO-JUGYALQGSA-N
XLogP3.13
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.28
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(6-bromopyrazin-2-yl)butyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[(1S)-1-(6-bromopyrazin-2-yl)butyl]-2-methylpropane-2-sulfinamide (CID 118663691) is N-[(1S)-1-(6-bromopyrazin-2-yl)butyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[(1S)-1-(6-bromopyrazin-2-yl)butyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[(1S)-1-(6-bromopyrazin-2-yl)butyl]-2-methylpropane-2-sulfinamide is CCC[C@H](NS(=O)C(C)(C)C)c1cncc(Br)n1.
What is the InChIKey of N-[(1S)-1-(6-bromopyrazin-2-yl)butyl]-2-methylpropane-2-sulfinamide?
The InChIKey is JKRAMOASCFYDJO-JUGYALQGSA-N. The full InChI is InChI=1S/C12H20BrN3OS/c1-5-6-9(16-18(17)12(2,3)4)10-7-14-8-11(13)15-10/h7-9,16H,5-6H2,1-4H3/t9-,18?/m0/s1.
What are the key properties of N-[(1S)-1-(6-bromopyrazin-2-yl)butyl]-2-methylpropane-2-sulfinamide?
N-[(1S)-1-(6-bromopyrazin-2-yl)butyl]-2-methylpropane-2-sulfinamide has a molecular weight of 334.28 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(6-bromopyrazin-2-yl)butyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 118663691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).