N-[4-(6-bromopyrazin-2-yl)butyl]-2-methylpropane-2-sulfinamide

C12H20BrN3OS — CID 118664321

IUPACN-[4-(6-bromopyrazin-2-yl)butyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)NCCCCc1cncc(Br)n1
InChIInChI=1S/C12H20BrN3OS/c1-12(2,3)18(17)15-7-5-4-6-10-8-14-9-11(13)16-10/h8-9,15H,4-7H2,1-3H3
InChIKeyAKVLLBSOLRUBPN-UHFFFAOYSA-N
MW334.28 g/mol
LogP2.61
Rot. Bonds6

About N-[4-(6-bromopyrazin-2-yl)butyl]-2-methylpropane-2-sulfinamide

N-[4-(6-bromopyrazin-2-yl)butyl]-2-methylpropane-2-sulfinamide (PubChem CID 118664321) has the molecular formula C12H20BrN3OS and a molecular weight of 334.28 g/mol. Its IUPAC name is N-[4-(6-bromopyrazin-2-yl)butyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[4-(6-bromopyrazin-2-yl)butyl]-2-methylpropane-2-sulfinamide
PubChem CID118664321
Molecular FormulaC12H20BrN3OS
Molecular Weight334.28 g/mol
Exact Mass333.05
IUPAC NameN-[4-(6-bromopyrazin-2-yl)butyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)NCCCCc1cncc(Br)n1
InChIInChI=1S/C12H20BrN3OS/c1-12(2,3)18(17)15-7-5-4-6-10-8-14-9-11(13)16-10/h8-9,15H,4-7H2,1-3H3
InChIKeyAKVLLBSOLRUBPN-UHFFFAOYSA-N
XLogP2.61
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.28
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(6-bromopyrazin-2-yl)butyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[4-(6-bromopyrazin-2-yl)butyl]-2-methylpropane-2-sulfinamide (CID 118664321) is N-[4-(6-bromopyrazin-2-yl)butyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[4-(6-bromopyrazin-2-yl)butyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[4-(6-bromopyrazin-2-yl)butyl]-2-methylpropane-2-sulfinamide is CC(C)(C)S(=O)NCCCCc1cncc(Br)n1.
What is the InChIKey of N-[4-(6-bromopyrazin-2-yl)butyl]-2-methylpropane-2-sulfinamide?
The InChIKey is AKVLLBSOLRUBPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrN3OS/c1-12(2,3)18(17)15-7-5-4-6-10-8-14-9-11(13)16-10/h8-9,15H,4-7H2,1-3H3.
What are the key properties of N-[4-(6-bromopyrazin-2-yl)butyl]-2-methylpropane-2-sulfinamide?
N-[4-(6-bromopyrazin-2-yl)butyl]-2-methylpropane-2-sulfinamide has a molecular weight of 334.28 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(6-bromopyrazin-2-yl)butyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 118664321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).