2-amino-5-bromo-N-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]pyridine-3-sulfonamide

C17H21BrN6O3S — CID 4086582

IUPAC2-amino-5-bromo-N-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]pyridine-3-sulfonamide
SMILESNc1ncc(Br)cc1S(=O)(=O)NCCC(=O)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C17H21BrN6O3S/c18-13-11-14(17(19)21-12-13)28(26,27)22-6-4-16(25)24-9-7-23(8-10-24)15-3-1-2-5-20-15/h1-3,5,11-12,22H,4,6-10H2,(H2,19,21)
InChIKeyHAZANFLQXSNYIL-UHFFFAOYSA-N
MW469.37 g/mol
LogP0.84
Rot. Bonds6

About 2-amino-5-bromo-N-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]pyridine-3-sulfonamide

2-amino-5-bromo-N-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]pyridine-3-sulfonamide (PubChem CID 4086582) has the molecular formula C17H21BrN6O3S and a molecular weight of 469.37 g/mol. Its IUPAC name is 2-amino-5-bromo-N-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]pyridine-3-sulfonamide.

Molecular Properties

Compound Name2-amino-5-bromo-N-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]pyridine-3-sulfonamide
PubChem CID4086582
Molecular FormulaC17H21BrN6O3S
Molecular Weight469.37 g/mol
Exact Mass468.06
IUPAC Name2-amino-5-bromo-N-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]pyridine-3-sulfonamide
SMILESNc1ncc(Br)cc1S(=O)(=O)NCCC(=O)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C17H21BrN6O3S/c18-13-11-14(17(19)21-12-13)28(26,27)22-6-4-16(25)24-9-7-23(8-10-24)15-3-1-2-5-20-15/h1-3,5,11-12,22H,4,6-10H2,(H2,19,21)
InChIKeyHAZANFLQXSNYIL-UHFFFAOYSA-N
XLogP0.84
TPSA121.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.37
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-bromo-N-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]pyridine-3-sulfonamide?
The IUPAC name of 2-amino-5-bromo-N-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]pyridine-3-sulfonamide (CID 4086582) is 2-amino-5-bromo-N-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]pyridine-3-sulfonamide.
What is the SMILES notation for 2-amino-5-bromo-N-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]pyridine-3-sulfonamide?
The canonical SMILES for 2-amino-5-bromo-N-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]pyridine-3-sulfonamide is Nc1ncc(Br)cc1S(=O)(=O)NCCC(=O)N1CCN(c2ccccn2)CC1.
What is the InChIKey of 2-amino-5-bromo-N-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]pyridine-3-sulfonamide?
The InChIKey is HAZANFLQXSNYIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN6O3S/c18-13-11-14(17(19)21-12-13)28(26,27)22-6-4-16(25)24-9-7-23(8-10-24)15-3-1-2-5-20-15/h1-3,5,11-12,22H,4,6-10H2,(H2,19,21).
What are the key properties of 2-amino-5-bromo-N-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]pyridine-3-sulfonamide?
2-amino-5-bromo-N-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]pyridine-3-sulfonamide has a molecular weight of 469.37 g/mol, XLogP of 0.84, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-bromo-N-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]pyridine-3-sulfonamide is sourced from PubChem (CID 4086582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).