5-bromo-3-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylpyridin-2-amine

C16H19BrN4O3S — CID 22515912

IUPAC5-bromo-3-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylpyridin-2-amine
SMILESCOc1ccc(N2CCN(S(=O)(=O)c3cc(Br)cnc3N)CC2)cc1
InChIInChI=1S/C16H19BrN4O3S/c1-24-14-4-2-13(3-5-14)20-6-8-21(9-7-20)25(22,23)15-10-12(17)11-19-16(15)18/h2-5,10-11H,6-9H2,1H3,(H2,18,19)
InChIKeyOXDHCVGJJYOGNU-UHFFFAOYSA-N
MW427.32 g/mol
LogP1.95
Rot. Bonds4

About 5-bromo-3-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylpyridin-2-amine

5-bromo-3-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylpyridin-2-amine (PubChem CID 22515912) has the molecular formula C16H19BrN4O3S and a molecular weight of 427.32 g/mol. Its IUPAC name is 5-bromo-3-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylpyridin-2-amine.

Molecular Properties

Compound Name5-bromo-3-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylpyridin-2-amine
PubChem CID22515912
Molecular FormulaC16H19BrN4O3S
Molecular Weight427.32 g/mol
Exact Mass426.04
IUPAC Name5-bromo-3-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylpyridin-2-amine
SMILESCOc1ccc(N2CCN(S(=O)(=O)c3cc(Br)cnc3N)CC2)cc1
InChIInChI=1S/C16H19BrN4O3S/c1-24-14-4-2-13(3-5-14)20-6-8-21(9-7-20)25(22,23)15-10-12(17)11-19-16(15)18/h2-5,10-11H,6-9H2,1H3,(H2,18,19)
InChIKeyOXDHCVGJJYOGNU-UHFFFAOYSA-N
XLogP1.95
TPSA88.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.32
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylpyridin-2-amine?
The IUPAC name of 5-bromo-3-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylpyridin-2-amine (CID 22515912) is 5-bromo-3-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylpyridin-2-amine.
What is the SMILES notation for 5-bromo-3-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylpyridin-2-amine?
The canonical SMILES for 5-bromo-3-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylpyridin-2-amine is COc1ccc(N2CCN(S(=O)(=O)c3cc(Br)cnc3N)CC2)cc1.
What is the InChIKey of 5-bromo-3-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylpyridin-2-amine?
The InChIKey is OXDHCVGJJYOGNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN4O3S/c1-24-14-4-2-13(3-5-14)20-6-8-21(9-7-20)25(22,23)15-10-12(17)11-19-16(15)18/h2-5,10-11H,6-9H2,1H3,(H2,18,19).
What are the key properties of 5-bromo-3-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylpyridin-2-amine?
5-bromo-3-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylpyridin-2-amine has a molecular weight of 427.32 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylpyridin-2-amine is sourced from PubChem (CID 22515912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).