5-bromo-N-methyl-3-(3,3,4-trimethylpiperazin-1-yl)sulfonylpyridin-2-amine

C13H21BrN4O2S — CID 63616444

IUPAC5-bromo-N-methyl-3-(3,3,4-trimethylpiperazin-1-yl)sulfonylpyridin-2-amine
SMILESCNc1ncc(Br)cc1S(=O)(=O)N1CCN(C)C(C)(C)C1
InChIInChI=1S/C13H21BrN4O2S/c1-13(2)9-18(6-5-17(13)4)21(19,20)11-7-10(14)8-16-12(11)15-3/h7-8H,5-6,9H2,1-4H3,(H,15,16)
InChIKeyJJKZKUDRTSDDMM-UHFFFAOYSA-N
MW377.31 g/mol
LogP1.60
Rot. Bonds3

About 5-bromo-N-methyl-3-(3,3,4-trimethylpiperazin-1-yl)sulfonylpyridin-2-amine

5-bromo-N-methyl-3-(3,3,4-trimethylpiperazin-1-yl)sulfonylpyridin-2-amine (PubChem CID 63616444) has the molecular formula C13H21BrN4O2S and a molecular weight of 377.31 g/mol. Its IUPAC name is 5-bromo-N-methyl-3-(3,3,4-trimethylpiperazin-1-yl)sulfonylpyridin-2-amine.

Molecular Properties

Compound Name5-bromo-N-methyl-3-(3,3,4-trimethylpiperazin-1-yl)sulfonylpyridin-2-amine
PubChem CID63616444
Molecular FormulaC13H21BrN4O2S
Molecular Weight377.31 g/mol
Exact Mass376.06
IUPAC Name5-bromo-N-methyl-3-(3,3,4-trimethylpiperazin-1-yl)sulfonylpyridin-2-amine
SMILESCNc1ncc(Br)cc1S(=O)(=O)N1CCN(C)C(C)(C)C1
InChIInChI=1S/C13H21BrN4O2S/c1-13(2)9-18(6-5-17(13)4)21(19,20)11-7-10(14)8-16-12(11)15-3/h7-8H,5-6,9H2,1-4H3,(H,15,16)
InChIKeyJJKZKUDRTSDDMM-UHFFFAOYSA-N
XLogP1.60
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.31
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-methyl-3-(3,3,4-trimethylpiperazin-1-yl)sulfonylpyridin-2-amine?
The IUPAC name of 5-bromo-N-methyl-3-(3,3,4-trimethylpiperazin-1-yl)sulfonylpyridin-2-amine (CID 63616444) is 5-bromo-N-methyl-3-(3,3,4-trimethylpiperazin-1-yl)sulfonylpyridin-2-amine.
What is the SMILES notation for 5-bromo-N-methyl-3-(3,3,4-trimethylpiperazin-1-yl)sulfonylpyridin-2-amine?
The canonical SMILES for 5-bromo-N-methyl-3-(3,3,4-trimethylpiperazin-1-yl)sulfonylpyridin-2-amine is CNc1ncc(Br)cc1S(=O)(=O)N1CCN(C)C(C)(C)C1.
What is the InChIKey of 5-bromo-N-methyl-3-(3,3,4-trimethylpiperazin-1-yl)sulfonylpyridin-2-amine?
The InChIKey is JJKZKUDRTSDDMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN4O2S/c1-13(2)9-18(6-5-17(13)4)21(19,20)11-7-10(14)8-16-12(11)15-3/h7-8H,5-6,9H2,1-4H3,(H,15,16).
What are the key properties of 5-bromo-N-methyl-3-(3,3,4-trimethylpiperazin-1-yl)sulfonylpyridin-2-amine?
5-bromo-N-methyl-3-(3,3,4-trimethylpiperazin-1-yl)sulfonylpyridin-2-amine has a molecular weight of 377.31 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-methyl-3-(3,3,4-trimethylpiperazin-1-yl)sulfonylpyridin-2-amine is sourced from PubChem (CID 63616444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).