sodium 3-[(3,5-dibromo-2-pyridinyl)amino]propane-1-sulfonate

C8H9Br2N2NaO3S — CID 102278742

IUPACsodium 3-[(3,5-dibromo-2-pyridinyl)amino]propane-1-sulfonate
SMILESO=S(=O)([O-])CCCNc1ncc(Br)cc1Br.[Na+]
InChIInChI=1S/C8H10Br2N2O3S.Na/c9-6-4-7(10)8(12-5-6)11-2-1-3-16(13,14)15;/h4-5H,1-3H2,(H,11,12)(H,13,14,15);/q;+1/p-1
InChIKeyMLVORCMUOHLVOI-UHFFFAOYSA-M
MW396.04 g/mol
LogP-1.04
Rot. Bonds5

About sodium 3-[(3,5-dibromo-2-pyridinyl)amino]propane-1-sulfonate

sodium 3-[(3,5-dibromo-2-pyridinyl)amino]propane-1-sulfonate (PubChem CID 102278742) has the molecular formula C8H9Br2N2NaO3S and a molecular weight of 396.04 g/mol. Its IUPAC name is sodium 3-[(3,5-dibromo-2-pyridinyl)amino]propane-1-sulfonate.

Molecular Properties

Compound Namesodium 3-[(3,5-dibromo-2-pyridinyl)amino]propane-1-sulfonate
PubChem CID102278742
Molecular FormulaC8H9Br2N2NaO3S
Molecular Weight396.04 g/mol
Exact Mass393.86
IUPAC Namesodium 3-[(3,5-dibromo-2-pyridinyl)amino]propane-1-sulfonate
SMILESO=S(=O)([O-])CCCNc1ncc(Br)cc1Br.[Na+]
InChIInChI=1S/C8H10Br2N2O3S.Na/c9-6-4-7(10)8(12-5-6)11-2-1-3-16(13,14)15;/h4-5H,1-3H2,(H,11,12)(H,13,14,15);/q;+1/p-1
InChIKeyMLVORCMUOHLVOI-UHFFFAOYSA-M
XLogP-1.04
TPSA82.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.04
LogP ≤ 5-1.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3,5-dibromo-N-(3-phenoxypropyl)pyridin-2-amine
CID 113413693
3,5-dibromo-N-(2-propan-2-yloxyethyl)pyridin-2-amine
CID 104762434
N-[3-[(3-bromo-5-methyl-2-pyridinyl)amino]propyl]methanesulfonamide
CID 102677386
3,5-dibromo-N-[2-(3,5-difluorophenyl)ethyl]pyridin-2-amine
CID 113413696
N-[2-[(3,5-dibromo-2-pyridinyl)amino]ethyl]cyclopropanecarboxamide
CID 113481404
2-[(5-bromo-3-methyl-2-pyridinyl)amino]-N-methylethanesulfonamide
CID 106337679
3-[(5-bromo-2-chloro-3-pyridinyl)oxy]propane-1-sulfonate
CID 131745111
3-bromo-N-(4-methylpentyl)-5-nitropyridin-2-amine
CID 79534609
3-bromo-5-chloro-N-(3-chloropropyl)pyridin-2-amine
CID 114838460
3,5-dibromo-N-[2-(2-methylphenyl)ethyl]pyridin-2-amine
CID 113413714
3-bromo-N-butyl-5-methylpyridin-2-amine
CID 82477943
3-bromo-N-(3-chloropropyl)-5-methylpyridin-2-amine
CID 105368698

Frequently Asked Questions

What is the IUPAC name of sodium 3-[(3,5-dibromo-2-pyridinyl)amino]propane-1-sulfonate?
The IUPAC name of sodium 3-[(3,5-dibromo-2-pyridinyl)amino]propane-1-sulfonate (CID 102278742) is sodium 3-[(3,5-dibromo-2-pyridinyl)amino]propane-1-sulfonate.
What is the SMILES notation for sodium 3-[(3,5-dibromo-2-pyridinyl)amino]propane-1-sulfonate?
The canonical SMILES for sodium 3-[(3,5-dibromo-2-pyridinyl)amino]propane-1-sulfonate is O=S(=O)([O-])CCCNc1ncc(Br)cc1Br.[Na+].
What is the InChIKey of sodium 3-[(3,5-dibromo-2-pyridinyl)amino]propane-1-sulfonate?
The InChIKey is MLVORCMUOHLVOI-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H10Br2N2O3S.Na/c9-6-4-7(10)8(12-5-6)11-2-1-3-16(13,14)15;/h4-5H,1-3H2,(H,11,12)(H,13,14,15);/q;+1/p-1.
What are the key properties of sodium 3-[(3,5-dibromo-2-pyridinyl)amino]propane-1-sulfonate?
sodium 3-[(3,5-dibromo-2-pyridinyl)amino]propane-1-sulfonate has a molecular weight of 396.04 g/mol, XLogP of -1.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[(3,5-dibromo-2-pyridinyl)amino]propane-1-sulfonate is sourced from PubChem (CID 102278742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).