3-[(5-bromo-2-pyridinyl)amino]propyl hydrogen sulfite

C8H11BrN2O3S — CID 174853714

IUPAC3-[(5-bromo-2-pyridinyl)amino]propyl hydrogen sulfite
SMILESO=S(O)OCCCNc1ccc(Br)cn1
InChIInChI=1S/C8H11BrN2O3S/c9-7-2-3-8(11-6-7)10-4-1-5-14-15(12)13/h2-3,6H,1,4-5H2,(H,10,11)(H,12,13)
InChIKeyCCHWEGSYMKQSNV-UHFFFAOYSA-N
MW295.16 g/mol
LogP1.80
Rot. Bonds6

About 3-[(5-bromo-2-pyridinyl)amino]propyl hydrogen sulfite

3-[(5-bromo-2-pyridinyl)amino]propyl hydrogen sulfite (PubChem CID 174853714) has the molecular formula C8H11BrN2O3S and a molecular weight of 295.16 g/mol. Its IUPAC name is 3-[(5-bromo-2-pyridinyl)amino]propyl hydrogen sulfite.

Molecular Properties

Compound Name3-[(5-bromo-2-pyridinyl)amino]propyl hydrogen sulfite
PubChem CID174853714
Molecular FormulaC8H11BrN2O3S
Molecular Weight295.16 g/mol
Exact Mass293.97
IUPAC Name3-[(5-bromo-2-pyridinyl)amino]propyl hydrogen sulfite
SMILESO=S(O)OCCCNc1ccc(Br)cn1
InChIInChI=1S/C8H11BrN2O3S/c9-7-2-3-8(11-6-7)10-4-1-5-14-15(12)13/h2-3,6H,1,4-5H2,(H,10,11)(H,12,13)
InChIKeyCCHWEGSYMKQSNV-UHFFFAOYSA-N
XLogP1.80
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.16
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-[(5-bromo-2-pyridinyl)amino]heptanoic acid
CID 24701669
6-[(5-bromo-2-pyridinyl)amino]hexanoic acid
CID 24704054
5-bromo-N-(2-ethylsulfinylethyl)pyridin-2-amine
CID 115642455
5-bromo-N-pent-4-ynylpyridin-2-amine
CID 103704439
5-bromo-N-[3-(oxolan-2-ylmethoxy)propyl]pyridin-2-amine
CID 71871276
tert-butyl N-[2-[2-[2-[2-[(5-bromo-2-pyridinyl)amino]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 177054913
N'-(5-bromo-2-pyridinyl)-N-propylethane-1,2-diamine
CID 62662670
5-bromo-N-(3,3,3-trifluoropropyl)pyridin-2-amine
CID 63226685
5-bromo-N-[3-(1,3-thiazol-2-yl)propyl]pyridin-2-amine
CID 75421859
3-[3-[(5-bromo-2-pyridinyl)amino]propyl]imidazolidine-2,4-dione
CID 71874716
tert-butyl 2-[(5-bromo-2-pyridinyl)amino]acetate
CID 54591947
5-bromo-N-(2-pyridin-4-ylethyl)pyridin-2-amine
CID 60904047

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-pyridinyl)amino]propyl hydrogen sulfite?
The IUPAC name of 3-[(5-bromo-2-pyridinyl)amino]propyl hydrogen sulfite (CID 174853714) is 3-[(5-bromo-2-pyridinyl)amino]propyl hydrogen sulfite.
What is the SMILES notation for 3-[(5-bromo-2-pyridinyl)amino]propyl hydrogen sulfite?
The canonical SMILES for 3-[(5-bromo-2-pyridinyl)amino]propyl hydrogen sulfite is O=S(O)OCCCNc1ccc(Br)cn1.
What is the InChIKey of 3-[(5-bromo-2-pyridinyl)amino]propyl hydrogen sulfite?
The InChIKey is CCHWEGSYMKQSNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrN2O3S/c9-7-2-3-8(11-6-7)10-4-1-5-14-15(12)13/h2-3,6H,1,4-5H2,(H,10,11)(H,12,13).
What are the key properties of 3-[(5-bromo-2-pyridinyl)amino]propyl hydrogen sulfite?
3-[(5-bromo-2-pyridinyl)amino]propyl hydrogen sulfite has a molecular weight of 295.16 g/mol, XLogP of 1.80, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2-pyridinyl)amino]propyl hydrogen sulfite is sourced from PubChem (CID 174853714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).